(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

C33H42N6O8 — CID 10746830

IUPAC(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
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)OC
InChIInChI=1S/C33H42N6O8/c1-4-5-15-27(39(2)32(45)26(38-33(46)47-3)17-21-19-35-23-14-10-9-13-22(21)23)31(44)37-25(18-28(40)41)30(43)36-24(29(34)42)16-20-11-7-6-8-12-20/h6-14,19,24-27,35H,4-5,15-18H2,1-3H3,(H2,34,42)(H,36,43)(H,37,44)(H,38,46)(H,40,41)/t24-,25-,26-,27-/m0/s1
InChIKeyXRNKCDDKPCOBKG-FWEHEUNISA-N
MW650.73 g/mol
LogP1.62
Rot. Bonds17

About (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

(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 (PubChem CID 10746830) has the molecular formula C33H42N6O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10746830
Molecular FormulaC33H42N6O8
Molecular Weight650.73 g/mol
Exact Mass650.31
IUPAC Name(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
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)OC
InChIInChI=1S/C33H42N6O8/c1-4-5-15-27(39(2)32(45)26(38-33(46)47-3)17-21-19-35-23-14-10-9-13-22(21)23)31(44)37-25(18-28(40)41)30(43)36-24(29(34)42)16-20-11-7-6-8-12-20/h6-14,19,24-27,35H,4-5,15-18H2,1-3H3,(H2,34,42)(H,36,43)(H,37,44)(H,38,46)(H,40,41)/t24-,25-,26-,27-/m0/s1
InChIKeyXRNKCDDKPCOBKG-FWEHEUNISA-N
XLogP1.62
TPSA213.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 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)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 10372489
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
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
(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
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11818834
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965

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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 10746830) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)OC.
What is the InChIKey of (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?
The InChIKey is XRNKCDDKPCOBKG-FWEHEUNISA-N. The full InChI is InChI=1S/C33H42N6O8/c1-4-5-15-27(39(2)32(45)26(38-33(46)47-3)17-21-19-35-23-14-10-9-13-22(21)23)31(44)37-25(18-28(40)41)30(43)36-24(29(34)42)16-20-11-7-6-8-12-20/h6-14,19,24-27,35H,4-5,15-18H2,1-3H3,(H2,34,42)(H,36,43)(H,37,44)(H,38,46)(H,40,41)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.73 g/mol, XLogP of 1.62, 17 rotatable bonds, 6 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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10746830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).