benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate

C36H35N3O4 — CID 15068488

IUPACbenzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
SMILESCc1ccc(C(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H35N3O4/c1-24-12-16-27(17-13-24)34(28-18-14-25(2)15-19-28)39-35(41)31(20-21-33(40)43-23-26-8-4-3-5-9-26)38-36(42)32-22-29-10-6-7-11-30(29)37-32/h3-19,22,31,34,37H,20-21,23H2,1-2H3,(H,38,42)(H,39,41)/t31-/m0/s1
InChIKeyMCUVZIAFIQRPEE-HKBQPEDESA-N
MW573.69 g/mol
LogP6.31
Rot. Bonds11

About benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate

benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate (PubChem CID 15068488) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
PubChem CID15068488
Molecular FormulaC36H35N3O4
Molecular Weight573.69 g/mol
Exact Mass573.26
IUPAC Namebenzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
SMILESCc1ccc(C(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H35N3O4/c1-24-12-16-27(17-13-24)34(28-18-14-25(2)15-19-28)39-35(41)31(20-21-33(40)43-23-26-8-4-3-5-9-26)38-36(42)32-22-29-10-6-7-11-30(29)37-32/h3-19,22,31,34,37H,20-21,23H2,1-2H3,(H,38,42)(H,39,41)/t31-/m0/s1
InChIKeyMCUVZIAFIQRPEE-HKBQPEDESA-N
XLogP6.31
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate 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

methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
CID 7232268
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
5-methyl-N-[(2S)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 7322431
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
benzyl N-[1-[2-(1H-indole-2-carbonyl)hydrazinyl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15453070
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
CID 171530236
ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate (CID 15068488) is benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate is Cc1ccc(C(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1.
What is the InChIKey of benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The InChIKey is MCUVZIAFIQRPEE-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35N3O4/c1-24-12-16-27(17-13-24)34(28-18-14-25(2)15-19-28)39-35(41)31(20-21-33(40)43-23-26-8-4-3-5-9-26)38-36(42)32-22-29-10-6-7-11-30(29)37-32/h3-19,22,31,34,37H,20-21,23H2,1-2H3,(H,38,42)(H,39,41)/t31-/m0/s1.
What are the key properties of benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate has a molecular weight of 573.69 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate is sourced from PubChem (CID 15068488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).