(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

C35H44N6O9 — CID 10372489

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/t25-,26-,27-,28-/m0/s1
InChIKeyWMQZPAITDIHGTD-LJWNLINESA-N
MW692.77 g/mol
LogP1.25
Rot. Bonds20

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 10372489) has the molecular formula C35H44N6O9 and a molecular weight of 692.77 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID10372489
Molecular FormulaC35H44N6O9
Molecular Weight692.77 g/mol
Exact Mass692.32
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/t25-,26-,27-,28-/m0/s1
InChIKeyWMQZPAITDIHGTD-LJWNLINESA-N
XLogP1.25
TPSA241.09 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 51.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 10746830
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10700281
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10701231
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 11766480
(3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 164855441
N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 11629105
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
3-[2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoylamino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 72993160
4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 11845494
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 10372489) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WMQZPAITDIHGTD-LJWNLINESA-N. The full InChI is InChI=1S/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 692.77 g/mol, XLogP of 1.25, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10372489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).