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

C32H37Cl2N3O4S — CID 100540354

IUPAC(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-11-9-18-29(23(22)2)37(42(3,40)41)21-31(38)36(20-26-27(33)16-10-17-28(26)34)30(19-24-12-5-4-6-13-24)32(39)35-25-14-7-8-15-25/h4-6,9-13,16-18,25,30H,7-8,14-15,19-21H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyCFVBOQSAIWUQMK-PMERELPUSA-N
MW630.64 g/mol
LogP6.08
Rot. Bonds11

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

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100540354) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100540354
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-11-9-18-29(23(22)2)37(42(3,40)41)21-31(38)36(20-26-27(33)16-10-17-28(26)34)30(19-24-12-5-4-6-13-24)32(39)35-25-14-7-8-15-25/h4-6,9-13,16-18,25,30H,7-8,14-15,19-21H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyCFVBOQSAIWUQMK-PMERELPUSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261078
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076927
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133261242
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247639
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176052
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133212422
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100539887
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070255
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212400
N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133261106
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099757
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525443

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100540354) is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is CFVBOQSAIWUQMK-PMERELPUSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-22-11-9-18-29(23(22)2)37(42(3,40)41)21-31(38)36(20-26-27(33)16-10-17-28(26)34)30(19-24-12-5-4-6-13-24)32(39)35-25-14-7-8-15-25/h4-6,9-13,16-18,25,30H,7-8,14-15,19-21H2,1-3H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 630.64 g/mol, XLogP of 6.08, 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-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100540354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).