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

C39H45N3O5S — CID 125070722

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H45N3O5S/c1-3-47-37-22-14-13-21-35(37)42(48(45,46)34-19-11-6-12-20-34)29-38(43)41(28-32-25-23-30(2)24-26-32)36(27-31-15-7-4-8-16-31)39(44)40-33-17-9-5-10-18-33/h4,6-8,11-16,19-26,33,36H,3,5,9-10,17-18,27-29H2,1-2H3,(H,40,44)/t36-/m1/s1
InChIKeyDXSHPSSQSGCAPY-PSXMRANNSA-N
MW667.87 g/mol
LogP6.68
Rot. Bonds14

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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125070722) has the molecular formula C39H45N3O5S and a molecular weight of 667.87 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125070722
Molecular FormulaC39H45N3O5S
Molecular Weight667.87 g/mol
Exact Mass667.31
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H45N3O5S/c1-3-47-37-22-14-13-21-35(37)42(48(45,46)34-19-11-6-12-20-34)29-38(43)41(28-32-25-23-30(2)24-26-32)36(27-31-15-7-4-8-16-31)39(44)40-33-17-9-5-10-18-33/h4,6-8,11-16,19-26,33,36H,3,5,9-10,17-18,27-29H2,1-2H3,(H,40,44)/t36-/m1/s1
InChIKeyDXSHPSSQSGCAPY-PSXMRANNSA-N
XLogP6.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253215
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586913
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061396
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176604
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264092
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102787
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343
(2S)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100625913
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125096729
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586793

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125070722) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DXSHPSSQSGCAPY-PSXMRANNSA-N. The full InChI is InChI=1S/C39H45N3O5S/c1-3-47-37-22-14-13-21-35(37)42(48(45,46)34-19-11-6-12-20-34)29-38(43)41(28-32-25-23-30(2)24-26-32)36(27-31-15-7-4-8-16-31)39(44)40-33-17-9-5-10-18-33/h4,6-8,11-16,19-26,33,36H,3,5,9-10,17-18,27-29H2,1-2H3,(H,40,44)/t36-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 667.87 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125070722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).