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

C27H35Cl2N3O4S — CID 125050484

IUPAC(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C27H35Cl2N3O4S/c1-18-9-8-12-25(19(18)2)32(37(4,35)36)17-26(33)31(16-21-13-14-23(28)24(29)15-21)20(3)27(34)30-22-10-6-5-7-11-22/h8-9,12-15,20,22H,5-7,10-11,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyBGMUZFWLESFMDL-HXUWFJFHSA-N
MW568.57 g/mol
LogP5.24
Rot. Bonds9

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125050484) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125050484
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C27H35Cl2N3O4S/c1-18-9-8-12-25(19(18)2)32(37(4,35)36)17-26(33)31(16-21-13-14-23(28)24(29)15-21)20(3)27(34)30-22-10-6-5-7-11-22/h8-9,12-15,20,22H,5-7,10-11,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyBGMUZFWLESFMDL-HXUWFJFHSA-N
XLogP5.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627699
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100273
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633489
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632841
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125096722
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132630030
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125060209
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628668
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100500657
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056162

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125050484) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is BGMUZFWLESFMDL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-18-9-8-12-25(19(18)2)32(37(4,35)36)17-26(33)31(16-21-13-14-23(28)24(29)15-21)20(3)27(34)30-22-10-6-5-7-11-22/h8-9,12-15,20,22H,5-7,10-11,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 568.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125050484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).