methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C37H37N3O4 — CID 22880649

IUPACmethyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C37H37N3O4/c1-24-18-25(2)20-29(19-24)36(42)40(3)34(21-26-14-16-28(17-15-26)27-10-6-5-7-11-27)35(41)39-33(37(43)44-4)22-30-23-38-32-13-9-8-12-31(30)32/h5-20,23,33-34,38H,21-22H2,1-4H3,(H,39,41)/t33-,34-/m0/s1
InChIKeyWWKWRBGYVNICHB-HEVIKAOCSA-N
MW587.72 g/mol
LogP6.04
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 22880649) has the molecular formula C37H37N3O4 and a molecular weight of 587.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID22880649
Molecular FormulaC37H37N3O4
Molecular Weight587.72 g/mol
Exact Mass587.28
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C37H37N3O4/c1-24-18-25(2)20-29(19-24)36(42)40(3)34(21-26-14-16-28(17-15-26)27-10-6-5-7-11-27)35(41)39-33(37(43)44-4)22-30-23-38-32-13-9-8-12-31(30)32/h5-20,23,33-34,38H,21-22H2,1-4H3,(H,39,41)/t33-,34-/m0/s1
InChIKeyWWKWRBGYVNICHB-HEVIKAOCSA-N
XLogP6.04
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
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
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
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
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
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 144886485
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092684
N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 139550956
(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674610

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 22880649) is methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is WWKWRBGYVNICHB-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H37N3O4/c1-24-18-25(2)20-29(19-24)36(42)40(3)34(21-26-14-16-28(17-15-26)27-10-6-5-7-11-27)35(41)39-33(37(43)44-4)22-30-23-38-32-13-9-8-12-31(30)32/h5-20,23,33-34,38H,21-22H2,1-4H3,(H,39,41)/t33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 587.72 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22880649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).