(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C44H58N10O10S — CID 11722100

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C44H58N10O10S/c1-4-25(2)38(52-42(61)37(24-65)47-26(3)55)43(62)50-35(22-28-10-16-31(56)17-11-28)40(59)48-33(7-5-6-20-45)39(58)49-34(21-27-8-14-30(15-9-27)53-54-46)41(60)51-36(44(63)64)23-29-12-18-32(57)19-13-29/h8-19,25,33-38,56-57,65H,4-7,20-24,45H2,1-3H3,(H,47,55)(H,48,59)(H,49,58)(H,50,62)(H,51,60)(H,52,61)(H,63,64)/t25-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYGJYKNHKRWZTIL-ZRUDDMCFSA-N
MW919.07 g/mol
LogP2.19
Rot. Bonds26

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11722100) has the molecular formula C44H58N10O10S and a molecular weight of 919.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID11722100
Molecular FormulaC44H58N10O10S
Molecular Weight919.07 g/mol
Exact Mass918.41
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C44H58N10O10S/c1-4-25(2)38(52-42(61)37(24-65)47-26(3)55)43(62)50-35(22-28-10-16-31(56)17-11-28)40(59)48-33(7-5-6-20-45)39(58)49-34(21-27-8-14-30(15-9-27)53-54-46)41(60)51-36(44(63)64)23-29-12-18-32(57)19-13-29/h8-19,25,33-38,56-57,65H,4-7,20-24,45H2,1-3H3,(H,47,55)(H,48,59)(H,49,58)(H,50,62)(H,51,60)(H,52,61)(H,63,64)/t25-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYGJYKNHKRWZTIL-ZRUDDMCFSA-N
XLogP2.19
TPSA327.14 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.07
LogP ≤ 52.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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(S)-2-({(4R,7S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl}-amino)-3-phenyl-propionic acid
CID 10033099
(S)-2-{[(4R,7S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-(4-fluoro-benzyl)-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl]-amino}-3-phenyl-propionic acid
CID 10056035
(S)-2-{[(4R,7S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-(4-iodo-benzyl)-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl]-amino}-3-phenyl-propionic acid
CID 10328336
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11768458
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H-Ala-Cys(1)-Phe-Cha-Lys-Tyr-Cys(1)-Val-OH
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H-Ala-Cys(1)-Phe-Dip-Lys-Tyr-Cys(1)-Val-OH
CID 72793599
10-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triaza-spiro[5.13]nonadecane-19-carboxylic acid
CID 73348169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11722100) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YGJYKNHKRWZTIL-ZRUDDMCFSA-N. The full InChI is InChI=1S/C44H58N10O10S/c1-4-25(2)38(52-42(61)37(24-65)47-26(3)55)43(62)50-35(22-28-10-16-31(56)17-11-28)40(59)48-33(7-5-6-20-45)39(58)49-34(21-27-8-14-30(15-9-27)53-54-46)41(60)51-36(44(63)64)23-29-12-18-32(57)19-13-29/h8-19,25,33-38,56-57,65H,4-7,20-24,45H2,1-3H3,(H,47,55)(H,48,59)(H,49,58)(H,50,62)(H,51,60)(H,52,61)(H,63,64)/t25-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 919.07 g/mol, XLogP of 2.19, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11722100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).