(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C28H37Cl2N3O6S — CID 100584733

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-19-10-7-6-8-11-19)32(17-21-22(29)12-9-13-23(21)30)27(34)18-33(40(4,36)37)25-16-20(38-2)14-15-26(25)39-3/h9,12-16,19,24H,5-8,10-11,17-18H2,1-4H3,(H,31,35)/t24-/m1/s1
InChIKeyNIBNGEXBVSODSL-XMMPIXPASA-N
MW614.59 g/mol
LogP5.03
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100584733) has the molecular formula C28H37Cl2N3O6S and a molecular weight of 614.59 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100584733
Molecular FormulaC28H37Cl2N3O6S
Molecular Weight614.59 g/mol
Exact Mass613.18
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-19-10-7-6-8-11-19)32(17-21-22(29)12-9-13-23(21)30)27(34)18-33(40(4,36)37)25-16-20(38-2)14-15-26(25)39-3/h9,12-16,19,24H,5-8,10-11,17-18H2,1-4H3,(H,31,35)/t24-/m1/s1
InChIKeyNIBNGEXBVSODSL-XMMPIXPASA-N
XLogP5.03
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100584829
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584840
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide
CID 100585696
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540124
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100531300
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629617
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125058630
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212328

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100584733) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is NIBNGEXBVSODSL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37Cl2N3O6S/c1-5-24(28(35)31-19-10-7-6-8-11-19)32(17-21-22(29)12-9-13-23(21)30)27(34)18-33(40(4,36)37)25-16-20(38-2)14-15-26(25)39-3/h9,12-16,19,24H,5-8,10-11,17-18H2,1-4H3,(H,31,35)/t24-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 614.59 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100584733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).