(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

C27H35Cl2N3O6S — CID 125052356

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H35Cl2N3O6S/c1-18(27(34)30-19-9-6-5-7-10-19)31(16-21-22(28)11-8-12-23(21)29)26(33)17-32(39(4,35)36)20-13-14-24(37-2)25(15-20)38-3/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H,30,34)/t18-/m1/s1
InChIKeyDLAKLNDEVQAYJC-GOSISDBHSA-N
MW600.57 g/mol
LogP4.64
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125052356) has the molecular formula C27H35Cl2N3O6S and a molecular weight of 600.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125052356
Molecular FormulaC27H35Cl2N3O6S
Molecular Weight600.57 g/mol
Exact Mass599.16
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H35Cl2N3O6S/c1-18(27(34)30-19-9-6-5-7-10-19)31(16-21-22(28)11-8-12-23(21)29)26(33)17-32(39(4,35)36)20-13-14-24(37-2)25(15-20)38-3/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H,30,34)/t18-/m1/s1
InChIKeyDLAKLNDEVQAYJC-GOSISDBHSA-N
XLogP4.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061030
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212404
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540136
2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684959
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125058630
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125062774
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100503224
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125052121
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058506
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504367

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125052356) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is DLAKLNDEVQAYJC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35Cl2N3O6S/c1-18(27(34)30-19-9-6-5-7-10-19)31(16-21-22(28)11-8-12-23(21)29)26(33)17-32(39(4,35)36)20-13-14-24(37-2)25(15-20)38-3/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H,30,34)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 600.57 g/mol, XLogP of 4.64, 11 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-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).