(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C38H54N8O13 — CID 177409870

IUPAC(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIInChI=1S/C38H54N8O13/c1-20(40)32(52)45-29(19-47)36(56)42-26(16-23-11-13-24(49)14-12-23)34(54)43-27(18-30(50)51)35(55)46-31(21(2)48)37(57)41-25(10-6-7-15-39)33(53)44-28(38(58)59)17-22-8-4-3-5-9-22/h3-5,8-9,11-14,20-21,25-29,31,47-49H,6-7,10,15-19,39-40H2,1-2H3,(H,41,57)(H,42,56)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H,50,51)(H,58,59)/t20-,21+,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyFLCGWOMEAHBMPD-LBWWLPQQSA-N
MW830.89 g/mol
LogP-3.51
Rot. Bonds25

About (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 177409870) has the molecular formula C38H54N8O13 and a molecular weight of 830.89 g/mol. Its IUPAC name is (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID177409870
Molecular FormulaC38H54N8O13
Molecular Weight830.89 g/mol
Exact Mass830.38
IUPAC Name(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIInChI=1S/C38H54N8O13/c1-20(40)32(52)45-29(19-47)36(56)42-26(16-23-11-13-24(49)14-12-23)34(54)43-27(18-30(50)51)35(55)46-31(21(2)48)37(57)41-25(10-6-7-15-39)33(53)44-28(38(58)59)17-22-8-4-3-5-9-22/h3-5,8-9,11-14,20-21,25-29,31,47-49H,6-7,10,15-19,39-40H2,1-2H3,(H,41,57)(H,42,56)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H,50,51)(H,58,59)/t20-,21+,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyFLCGWOMEAHBMPD-LBWWLPQQSA-N
XLogP-3.51
TPSA361.93 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 5-3.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22361053
3-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18237018
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19954706
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 78225251
2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22259633
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10124679
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18237313
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18240048
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175921608
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 122218990
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 19951536

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 177409870) is (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is FLCGWOMEAHBMPD-LBWWLPQQSA-N. The full InChI is InChI=1S/C38H54N8O13/c1-20(40)32(52)45-29(19-47)36(56)42-26(16-23-11-13-24(49)14-12-23)34(54)43-27(18-30(50)51)35(55)46-31(21(2)48)37(57)41-25(10-6-7-15-39)33(53)44-28(38(58)59)17-22-8-4-3-5-9-22/h3-5,8-9,11-14,20-21,25-29,31,47-49H,6-7,10,15-19,39-40H2,1-2H3,(H,41,57)(H,42,56)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H,50,51)(H,58,59)/t20-,21+,25-,26-,27-,28-,29-,31-/m0/s1.
What are the key properties of (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 830.89 g/mol, XLogP of -3.51, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177409870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).