(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C32H37Cl2N3O4S — CID 125082260

IUPAC(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-13-17-28(18-14-23)37(42(2,40)41)22-31(38)36(21-25-15-16-26(33)20-29(25)34)30(19-24-9-5-3-6-10-24)32(39)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,20,27,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyOJGFYYRQSLLHFW-SSEXGKCCSA-N
MW630.64 g/mol
LogP6.16
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125082260) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125082260
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-13-17-28(18-14-23)37(42(2,40)41)22-31(38)36(21-25-15-16-26(33)20-29(25)34)30(19-24-9-5-3-6-10-24)32(39)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,20,27,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyOJGFYYRQSLLHFW-SSEXGKCCSA-N
XLogP6.16
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 ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253575
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529901
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088653
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133253657
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125087542
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100532418
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093653
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133253671
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247947
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529888
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083492

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125082260) is (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OJGFYYRQSLLHFW-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-23-13-17-28(18-14-23)37(42(2,40)41)22-31(38)36(21-25-15-16-26(33)20-29(25)34)30(19-24-9-5-3-6-10-24)32(39)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,20,27,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 630.64 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125082260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).