(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide

C33H41N3O5S — CID 125084706

IUPAC(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H41N3O5S/c1-25-17-19-30(20-18-25)42(39,40)35(2)24-32(37)36(23-27-13-10-16-29(21-27)41-3)31(22-26-11-6-4-7-12-26)33(38)34-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,31H,5,8-9,14-15,22-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyRHYSCFBVPAHSEC-WJOKGBTCSA-N
MW591.77 g/mol
LogP4.71
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125084706) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
PubChem CID125084706
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H41N3O5S/c1-25-17-19-30(20-18-25)42(39,40)35(2)24-32(37)36(23-27-13-10-16-29(21-27)41-3)31(22-26-11-6-4-7-12-26)33(38)34-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,31H,5,8-9,14-15,22-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyRHYSCFBVPAHSEC-WJOKGBTCSA-N
XLogP4.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125069924
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212692
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125068402
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070698
(2S)-2-[(3-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502779
(2S)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544635
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212703
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125088190
(2S)-N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544889
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544771

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide (CID 125084706) is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is RHYSCFBVPAHSEC-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-25-17-19-30(20-18-25)42(39,40)35(2)24-32(37)36(23-27-13-10-16-29(21-27)41-3)31(22-26-11-6-4-7-12-26)33(38)34-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,31H,5,8-9,14-15,22-24H2,1-3H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 591.77 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125084706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).