(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42ClN3O5S — CID 125070698

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C38H42ClN3O5S/c1-28-16-20-33(21-17-28)42(48(45,46)35-22-18-31(39)19-23-35)27-37(43)41(26-30-12-9-15-34(24-30)47-2)36(25-29-10-5-3-6-11-29)38(44)40-32-13-7-4-8-14-32/h3,5-6,9-12,15-24,32,36H,4,7-8,13-14,25-27H2,1-2H3,(H,40,44)/t36-/m1/s1
InChIKeyDTEDOXGQXIVSBR-PSXMRANNSA-N
MW688.29 g/mol
LogP6.94
Rot. Bonds13

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125070698) has the molecular formula C38H42ClN3O5S and a molecular weight of 688.29 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125070698
Molecular FormulaC38H42ClN3O5S
Molecular Weight688.29 g/mol
Exact Mass687.25
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C38H42ClN3O5S/c1-28-16-20-33(21-17-28)42(48(45,46)35-22-18-31(39)19-23-35)27-37(43)41(26-30-12-9-15-34(24-30)47-2)36(25-29-10-5-3-6-11-29)38(44)40-32-13-7-4-8-14-32/h3,5-6,9-12,15-24,32,36H,4,7-8,13-14,25-27H2,1-2H3,(H,40,44)/t36-/m1/s1
InChIKeyDTEDOXGQXIVSBR-PSXMRANNSA-N
XLogP6.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.29
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212765
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093997
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125088190
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076851
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176403
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125068402
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212692
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596312
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125070698) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DTEDOXGQXIVSBR-PSXMRANNSA-N. The full InChI is InChI=1S/C38H42ClN3O5S/c1-28-16-20-33(21-17-28)42(48(45,46)35-22-18-31(39)19-23-35)27-37(43)41(26-30-12-9-15-34(24-30)47-2)36(25-29-10-5-3-6-11-29)38(44)40-32-13-7-4-8-14-32/h3,5-6,9-12,15-24,32,36H,4,7-8,13-14,25-27H2,1-2H3,(H,40,44)/t36-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 688.29 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125070698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).