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117047-99-1 molecular structure
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(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]hexanamide

ChemBase ID: 153338
Molecular Formular: C74H141N27O18
Molecular Mass: 1697.08144
Monoisotopic Mass: 1696.09479081
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N)N)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)C)[C@H](O)C)C)CC(C)C)CCCCN)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)CCCNC(=N)N)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/C74H141N27O18/c1-36(2)31-50(58(78)106)97-59(107)40(9)90-70(118)56(43(12)103)100-60(108)41(10)89-66(114)52(33-38(5)6)98-64(112)47(22-15-17-27-76)94-67(115)51(32-37(3)4)91-54(105)35-88-61(109)45(23-18-28-85-72(79)80)92-62(110)46(21-14-16-26-75)93-63(111)49(25-20-30-87-74(83)84)96-71(119)57(44(13)104)101-68(116)53(34-39(7)8)99-65(113)48(24-19-29-86-73(81)82)95-69(117)55(77)42(11)102/h36-53,55-57,102-104H,14-35,75-77H2,1-13H3,(H2,78,106)(H,88,109)(H,89,114)(H,90,118)(H,91,105)(H,92,110)(H,93,111)(H,94,115)(H,95,117)(H,96,119)(H,97,107)(H,98,112)(H,99,113)(H,100,108)(H,101,116)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-/m0/s1
InChIKey:
DYKHTIXXYHGOAC-XUUMPEJSSA-N

Cite this record

CBID:153338 http://www.chembase.cn/molecule-153338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]hexanamide
IUPAC Traditional name
(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]hexanamide
Synonyms
Thr-Arg-Leu-Thr-Arg-Lys-Arg-Gly-Leu-Lys-Leu-Ala-Thr-Ala-Leu-NH2
Apolipoprotein B amide fragment 3358-3372
CAS Number
117047-99-1
MDL Number
MFCD00214570
PubChem SID
162247477
PubChem CID
71311645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A4183 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 30  H Donor 30 
LogD (pH = 5.5) -24.680307  LogD (pH = 7.4) -22.187746 
Log P -9.33477  Molar Refractivity 467.4729 cm3
Polarizability 171.07036 Å3 Polar Surface Area 774.94 Å2
Rotatable Bonds 60  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Gene Information
human ... APOB(338) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C74H141N27O18 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A4183 external link
Biochem/physiol Actions
Anti-proliferative peptide

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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