(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C36H35N3O4S — CID 18663387

IUPAC(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](CSc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C36H35N3O4S/c1-23-17-24(2)19-27(18-23)35(41)39(3)33(22-44-29-15-13-26(14-16-29)25-9-5-4-6-10-25)34(40)38-32(36(42)43)20-28-21-37-31-12-8-7-11-30(28)31/h4-19,21,32-33,37H,20,22H2,1-3H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1
InChIKeyJBMBNENSZUAIDL-LQJZCPKCSA-N
MW605.76 g/mol
LogP6.50
Rot. Bonds11

About (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18663387) has the molecular formula C36H35N3O4S and a molecular weight of 605.76 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18663387
Molecular FormulaC36H35N3O4S
Molecular Weight605.76 g/mol
Exact Mass605.23
IUPAC Name(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](CSc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C36H35N3O4S/c1-23-17-24(2)19-27(18-23)35(41)39(3)33(22-44-29-15-13-26(14-16-29)25-9-5-4-6-10-25)34(40)38-32(36(42)43)20-28-21-37-31-12-8-7-11-30(28)31/h4-19,21,32-33,37H,20,22H2,1-3H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1
InChIKeyJBMBNENSZUAIDL-LQJZCPKCSA-N
XLogP6.50
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674610
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67675254
3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
CID 139749194
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663393
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
CID 18663575
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 21460641
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18663387) is (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](CSc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JBMBNENSZUAIDL-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H35N3O4S/c1-23-17-24(2)19-27(18-23)35(41)39(3)33(22-44-29-15-13-26(14-16-29)25-9-5-4-6-10-25)34(40)38-32(36(42)43)20-28-21-37-31-12-8-7-11-30(28)31/h4-19,21,32-33,37H,20,22H2,1-3H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 605.76 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18663387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).