N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C36H35ClN4O5S — CID 70091414

IUPACN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2Cl)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H35ClN4O5S/c1-23-17-24(2)19-26(18-23)35(43)40(3)33(20-25-11-7-9-15-30(25)37)36(44)41(47(45,46)28-12-5-4-6-13-28)32(34(38)42)21-27-22-39-31-16-10-8-14-29(27)31/h4-19,22,32-33,39H,20-21H2,1-3H3,(H2,38,42)/t32-,33-/m0/s1
InChIKeyKNRMBMHMJJDKCI-LQJZCPKCSA-N
MW671.22 g/mol
LogP5.44
Rot. Bonds11

About N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70091414) has the molecular formula C36H35ClN4O5S and a molecular weight of 671.22 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID70091414
Molecular FormulaC36H35ClN4O5S
Molecular Weight671.22 g/mol
Exact Mass670.20
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2Cl)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H35ClN4O5S/c1-23-17-24(2)19-26(18-23)35(43)40(3)33(20-25-11-7-9-15-30(25)37)36(44)41(47(45,46)28-12-5-4-6-13-28)32(34(38)42)21-27-22-39-31-16-10-8-14-29(27)31/h4-19,22,32-33,39H,20-21H2,1-3H3,(H2,38,42)/t32-,33-/m0/s1
InChIKeyKNRMBMHMJJDKCI-LQJZCPKCSA-N
XLogP5.44
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide 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

N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174376574
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70093050
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174430790
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092176
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-methylphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093187
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(1,3,4-thiadiazol-2-ylsulfonyl)amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092541
(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663391
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
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide
CID 70096351

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 70091414) is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2Cl)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is KNRMBMHMJJDKCI-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H35ClN4O5S/c1-23-17-24(2)19-26(18-23)35(43)40(3)33(20-25-11-7-9-15-30(25)37)36(44)41(47(45,46)28-12-5-4-6-13-28)32(34(38)42)21-27-22-39-31-16-10-8-14-29(27)31/h4-19,22,32-33,39H,20-21H2,1-3H3,(H2,38,42)/t32-,33-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 671.22 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70091414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).