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117137-84-5 molecular structure
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(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]hexanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}hexanoic acid

ChemBase ID: 132145
Molecular Formular: C119H196N34O32S
Molecular Mass: 2647.10314
Monoisotopic Mass: 2645.44756128
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)N
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCCN)CO)CS)Cc1c[nH]c2c1cccc2)[C@H](CC)C)CC(C)C)CC(C)C)CCC(=O)N)CCC(=O)N)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCCNC(=N)N)N)CC(C)C)C)CCC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)CC(C)C
InChI:
InChI=1S/C119H196N34O32S/c1-16-64(13)96(115(182)149-84(51-68-53-131-72-28-19-18-26-70(68)72)101(168)132-55-91(159)137-87(58-186)113(180)150-86(57-154)102(169)134-54-90(158)136-78(117(184)185)30-21-23-43-121)151-92(160)56-133-100(167)79(46-59(3)4)143-110(177)82(49-62(9)10)144-107(174)76(37-40-89(124)157)140-105(172)75(36-39-88(123)156)141-112(179)85(52-94(163)164)147-103(170)73(29-20-22-42-120)139-109(176)81(48-61(7)8)145-111(178)83(50-67-32-34-69(155)35-33-67)146-104(171)74(31-25-45-130-119(127)128)138-106(173)77(38-41-93(161)162)142-114(181)95(63(11)12)152-98(165)66(15)135-108(175)80(47-60(5)6)148-116(183)97(65(14)17-2)153-99(166)71(122)27-24-44-129-118(125)126/h18-19,26,28,32-35,53,59-66,71,73-87,95-97,131,154-155,186H,16-17,20-25,27,29-31,36-52,54-58,120-122H2,1-15H3,(H2,123,156)(H2,124,157)(H,132,168)(H,133,167)(H,134,169)(H,135,175)(H,136,158)(H,137,159)(H,138,173)(H,139,176)(H,140,172)(H,141,179)(H,142,181)(H,143,177)(H,144,174)(H,145,178)(H,146,171)(H,147,170)(H,148,183)(H,149,182)(H,150,180)(H,151,160)(H,152,165)(H,153,166)(H,161,162)(H,163,164)(H,184,185)(H4,125,126,129)(H4,127,128,130)/t64-,65-,66-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-,97-/m0/s1
InChIKey:
PBKBSKTYOPFGSZ-HEQQLXNASA-N

Cite this record

CBID:132145 http://www.chembase.cn/molecule-132145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]hexanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}hexanoic acid
IUPAC Traditional name
(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]hexanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}hexanoic acid
Synonyms
HIV Envelope protein (gp41) fragment 579-601
CAS Number
117137-84-5
PubChem SID
162226422
PubChem CID
16138710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H4521 external link Add to cart Please log in.
Data Source Data ID
PubChem 16138710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.061592  H Acceptors 41 
H Donor 40  LogD (pH = 5.5) -19.593462 
LogD (pH = 7.4) -17.277264  Log P -14.689608 
Molar Refractivity 693.544 cm3 Polarizability 264.64774 Å3
Polar Surface Area 1096.39 Å2 Rotatable Bonds 91 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H4521 external link
Amino Acid Sequence
Arg-Ile-Leu-Ala-Val-Glu-Arg-Tyr-Leu-Lys-Asp-Gln-Gln-Leu-Leu-Gly-Ile-Trp-Gly-Cys-Ser-Gly-Lys
General description
Peptide corresponding to the region of the HIV envelope protein (gp41) identified as a major epitope recognized by antibodies of AIDS patients.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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