(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C39H44N4O8S — CID 125070719

IUPAC(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C39H44N4O8S/c1-28-17-22-35(25-36(28)43(46)47)52(48,49)42(32-18-20-33(50-2)21-19-32)27-38(44)41(26-30-13-10-16-34(23-30)51-3)37(24-29-11-6-4-7-12-29)39(45)40-31-14-8-5-9-15-31/h4,6-7,10-13,16-23,25,31,37H,5,8-9,14-15,24,26-27H2,1-3H3,(H,40,45)/t37-/m1/s1
InChIKeyDXHGNCBOBCBGBI-DIPNUNPCSA-N
MW728.87 g/mol
LogP6.20
Rot. Bonds15

About (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125070719) has the molecular formula C39H44N4O8S and a molecular weight of 728.87 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125070719
Molecular FormulaC39H44N4O8S
Molecular Weight728.87 g/mol
Exact Mass728.29
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C39H44N4O8S/c1-28-17-22-35(25-36(28)43(46)47)52(48,49)42(32-18-20-33(50-2)21-19-32)27-38(44)41(26-30-13-10-16-34(23-30)51-3)37(24-29-11-6-4-7-12-29)39(45)40-31-14-8-5-9-15-31/h4,6-7,10-13,16-23,25,31,37H,5,8-9,14-15,24,26-27H2,1-3H3,(H,40,45)/t37-/m1/s1
InChIKeyDXHGNCBOBCBGBI-DIPNUNPCSA-N
XLogP6.20
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176393
(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125090904
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125053848
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100508979
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125071343
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
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125099269
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212765
2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261453
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100597145

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125070719) is (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is DXHGNCBOBCBGBI-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H44N4O8S/c1-28-17-22-35(25-36(28)43(46)47)52(48,49)42(32-18-20-33(50-2)21-19-32)27-38(44)41(26-30-13-10-16-34(23-30)51-3)37(24-29-11-6-4-7-12-29)39(45)40-31-14-8-5-9-15-31/h4,6-7,10-13,16-23,25,31,37H,5,8-9,14-15,24,26-27H2,1-3H3,(H,40,45)/t37-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 728.87 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125070719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).