(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H33Cl2N3O4S — CID 100539887

IUPAC(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-40(38,39)35(24-15-6-3-7-16-24)21-29(36)34(20-25-26(31)17-10-18-27(25)32)28(19-22-11-4-2-5-12-22)30(37)33-23-13-8-9-14-23/h2-7,10-12,15-18,23,28H,8-9,13-14,19-21H2,1H3,(H,33,37)/t28-/m0/s1
InChIKeyROYPTZQHSUMCCU-NDEPHWFRSA-N
MW602.58 g/mol
LogP5.46
Rot. Bonds11

About (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100539887) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100539887
Molecular FormulaC30H33Cl2N3O4S
Molecular Weight602.58 g/mol
Exact Mass601.16
IUPAC Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-40(38,39)35(24-15-6-3-7-16-24)21-29(36)34(20-25-26(31)17-10-18-27(25)32)28(19-22-11-4-2-5-12-22)30(37)33-23-13-8-9-14-23/h2-7,10-12,15-18,23,28H,8-9,13-14,19-21H2,1H3,(H,33,37)/t28-/m0/s1
InChIKeyROYPTZQHSUMCCU-NDEPHWFRSA-N
XLogP5.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261049
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100660220
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540060
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133261063
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660756
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133212447
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540136
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261078
N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133261106
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540354
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133212422
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100658466

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100539887) is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is ROYPTZQHSUMCCU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4S/c1-40(38,39)35(24-15-6-3-7-16-24)21-29(36)34(20-25-26(31)17-10-18-27(25)32)28(19-22-11-4-2-5-12-22)30(37)33-23-13-8-9-14-23/h2-7,10-12,15-18,23,28H,8-9,13-14,19-21H2,1H3,(H,33,37)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 602.58 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100539887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).