(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid

C32H44N6O8S — CID 10147589

IUPAC(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H44N6O8S/c33-17-5-4-8-27(40)35-24(16-12-20-6-2-1-3-7-20)30(44)37-25(18-28(41)42)31(45)38-26(19-47)32(46)36-23(29(34)43)15-11-21-9-13-22(39)14-10-21/h1-3,6-7,9-10,13-14,23-26,39,47H,4-5,8,11-12,15-19,33H2,(H2,34,43)(H,35,40)(H,36,46)(H,37,44)(H,38,45)(H,41,42)/t23-,24-,25-,26-/m0/s1
InChIKeyDGEOWWIMMFWAHM-CQJMVLFOSA-N
MW672.81 g/mol
LogP-0.08
Rot. Bonds21

About (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 10147589) has the molecular formula C32H44N6O8S and a molecular weight of 672.81 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID10147589
Molecular FormulaC32H44N6O8S
Molecular Weight672.81 g/mol
Exact Mass672.29
IUPAC Name(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H44N6O8S/c33-17-5-4-8-27(40)35-24(16-12-20-6-2-1-3-7-20)30(44)37-25(18-28(41)42)31(45)38-26(19-47)32(46)36-23(29(34)43)15-11-21-9-13-22(39)14-10-21/h1-3,6-7,9-10,13-14,23-26,39,47H,4-5,8,11-12,15-19,33H2,(H2,34,43)(H,35,40)(H,36,46)(H,37,44)(H,38,45)(H,41,42)/t23-,24-,25-,26-/m0/s1
InChIKeyDGEOWWIMMFWAHM-CQJMVLFOSA-N
XLogP-0.08
TPSA243.04 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 5-0.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
(3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 58774110
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 101072380
3-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18258952
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18309525
4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697089
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18492056
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18309535
(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide
CID 10228854
N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]decanamide
CID 10351455

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid (CID 10147589) is (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid is NCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is DGEOWWIMMFWAHM-CQJMVLFOSA-N. The full InChI is InChI=1S/C32H44N6O8S/c33-17-5-4-8-27(40)35-24(16-12-20-6-2-1-3-7-20)30(44)37-25(18-28(41)42)31(45)38-26(19-47)32(46)36-23(29(34)43)15-11-21-9-13-22(39)14-10-21/h1-3,6-7,9-10,13-14,23-26,39,47H,4-5,8,11-12,15-19,33H2,(H2,34,43)(H,35,40)(H,36,46)(H,37,44)(H,38,45)(H,41,42)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 672.81 g/mol, XLogP of -0.08, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-(5-aminopentanoylamino)-4-phenylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10147589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).