(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H35N3O4S — CID 125054458

IUPAC(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H35N3O4S/c1-5-23-15-17-26(18-16-23)32(37(4,35)36)21-28(33)31(20-25-13-11-22(2)12-14-25)27(29(34)30-3)19-24-9-7-6-8-10-24/h6-18,27H,5,19-21H2,1-4H3,(H,30,34)/t27-/m1/s1
InChIKeyZAJIUHABYCLPOC-HHHXNRCGSA-N
MW521.68 g/mol
LogP3.71
Rot. Bonds11

About (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125054458) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID125054458
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H35N3O4S/c1-5-23-15-17-26(18-16-23)32(37(4,35)36)21-28(33)31(20-25-13-11-22(2)12-14-25)27(29(34)30-3)19-24-9-7-6-8-10-24/h6-18,27H,5,19-21H2,1-4H3,(H,30,34)/t27-/m1/s1
InChIKeyZAJIUHABYCLPOC-HHHXNRCGSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622329
N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 132632963
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685461
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247343
(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685857
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076027
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685639
2-[benzyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624519
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622903
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688252
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 125054458) is (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is ZAJIUHABYCLPOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-5-23-15-17-26(18-16-23)32(37(4,35)36)21-28(33)31(20-25-13-11-22(2)12-14-25)27(29(34)30-3)19-24-9-7-6-8-10-24/h6-18,27H,5,19-21H2,1-4H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 521.68 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125054458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).