(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38ClN3O5S — CID 125084745

IUPAC(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38ClN3O5S/c1-41-27-17-11-14-25(20-27)22-35(31(37)23-36(42(2,39)40)29-19-10-9-18-28(29)33)30(21-24-12-5-3-6-13-24)32(38)34-26-15-7-4-8-16-26/h3,5-6,9-14,17-20,26,30H,4,7-8,15-16,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyRJIMUHVKWJSVBW-SSEXGKCCSA-N
MW612.19 g/mol
LogP5.20
Rot. Bonds12

About (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125084745) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125084745
Molecular FormulaC32H38ClN3O5S
Molecular Weight612.19 g/mol
Exact Mass611.22
IUPAC Name(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38ClN3O5S/c1-41-27-17-11-14-25(20-27)22-35(31(37)23-36(42(2,39)40)29-19-10-9-18-28(29)33)30(21-24-12-5-3-6-13-24)32(38)34-26-15-7-4-8-16-26/h3,5-6,9-14,17-20,26,30H,4,7-8,15-16,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyRJIMUHVKWJSVBW-SSEXGKCCSA-N
XLogP5.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212738
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125086634
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261418
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125078586
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545195
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099434
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545318
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082478
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261408
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125084745) is (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is RJIMUHVKWJSVBW-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-41-27-17-11-14-25(20-27)22-35(31(37)23-36(42(2,39)40)29-19-10-9-18-28(29)33)30(21-24-12-5-3-6-13-24)32(38)34-26-15-7-4-8-16-26/h3,5-6,9-14,17-20,26,30H,4,7-8,15-16,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 612.19 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).