(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H45N3O4S — CID 125085341

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C39H45N3O4S/c1-29-22-24-33(25-23-29)27-41(37(26-32-15-7-4-8-16-32)39(44)40-34-17-9-5-10-18-34)38(43)28-42(36-21-13-14-30(2)31(36)3)47(45,46)35-19-11-6-12-20-35/h4,6-8,11-16,19-25,34,37H,5,9-10,17-18,26-28H2,1-3H3,(H,40,44)/t37-/m1/s1
InChIKeyRYFHPGMJPLIKKT-DIPNUNPCSA-N
MW651.87 g/mol
LogP6.90
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125085341) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125085341
Molecular FormulaC39H45N3O4S
Molecular Weight651.87 g/mol
Exact Mass651.31
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C39H45N3O4S/c1-29-22-24-33(25-23-29)27-41(37(26-32-15-7-4-8-16-32)39(44)40-34-17-9-5-10-18-34)38(43)28-42(36-21-13-14-30(2)31(36)3)47(45,46)35-19-11-6-12-20-35/h4,6-8,11-16,19-25,34,37H,5,9-10,17-18,26-28H2,1-3H3,(H,40,44)/t37-/m1/s1
InChIKeyRYFHPGMJPLIKKT-DIPNUNPCSA-N
XLogP6.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603212
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125096729
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089345
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176627
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125084545
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176672
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101377
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100571956
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100535681
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176604
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125092479

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125085341) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is RYFHPGMJPLIKKT-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-29-22-24-33(25-23-29)27-41(37(26-32-15-7-4-8-16-32)39(44)40-34-17-9-5-10-18-34)38(43)28-42(36-21-13-14-30(2)31(36)3)47(45,46)35-19-11-6-12-20-35/h4,6-8,11-16,19-25,34,37H,5,9-10,17-18,26-28H2,1-3H3,(H,40,44)/t37-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 651.87 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125085341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).