N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

C34H41Cl2N3O4S — CID 133253575

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-24(2)26-15-18-30(19-16-26)39(44(3,42)43)23-33(40)38(22-27-14-17-28(35)21-31(27)36)32(20-25-10-6-4-7-11-25)34(41)37-29-12-8-5-9-13-29/h4,6-7,10-11,14-19,21,24,29,32H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,41)
InChIKeyMCLGHADJQSCEFV-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.97
Rot. Bonds12

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133253575) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133253575
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-24(2)26-15-18-30(19-16-26)39(44(3,42)43)23-33(40)38(22-27-14-17-28(35)21-31(27)36)32(20-25-10-6-4-7-11-25)34(41)37-29-12-8-5-9-13-29/h4,6-7,10-11,14-19,21,24,29,32H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,41)
InChIKeyMCLGHADJQSCEFV-UHFFFAOYSA-N
XLogP6.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125082260
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
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088653
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125085356
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093653
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251181
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133253671
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529901
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261049
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529888
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251053

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 133253575) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is CC(C)c1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MCLGHADJQSCEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-24(2)26-15-18-30(19-16-26)39(44(3,42)43)23-33(40)38(22-27-14-17-28(35)21-31(27)36)32(20-25-10-6-4-7-11-25)34(41)37-29-12-8-5-9-13-29/h4,6-7,10-11,14-19,21,24,29,32H,5,8-9,12-13,20,22-23H2,1-3H3,(H,37,41).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 658.69 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).