(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 117137-84-5
• PubChem SID: 162226422
• PubChem CID: 16138710

CALCULATED PROPERTIES

• 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 cm^3
• Polarizability: 264.64774 Å^3
• Polar Surface Area: 1096.39 Å^2
• Rotatable Bonds: 91
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - H4521

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.