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

C32H41N3O5S — CID 125097644

IUPAC(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-40-28-19-17-27(18-20-28)35(41(6,38)39)23-30(36)34(22-26-15-13-24(2)14-16-26)29(31(37)33-32(3,4)5)21-25-11-9-8-10-12-25/h8-20,29H,7,21-23H2,1-6H3,(H,33,37)/t29-/m1/s1
InChIKeyFDEGEZDLDYDFAE-GDLZYMKVSA-N
MW579.76 g/mol
LogP4.71
Rot. Bonds12

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

(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125097644) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125097644
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-40-28-19-17-27(18-20-28)35(41(6,38)39)23-30(36)34(22-26-15-13-24(2)14-16-26)29(31(37)33-32(3,4)5)21-25-11-9-8-10-12-25/h8-20,29H,7,21-23H2,1-6H3,(H,33,37)/t29-/m1/s1
InChIKeyFDEGEZDLDYDFAE-GDLZYMKVSA-N
XLogP4.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097254
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196738
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099053
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109446
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111410
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125081785
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125088624
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147442
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132987057
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125108984
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262689
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103025

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125097644) is (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FDEGEZDLDYDFAE-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-40-28-19-17-27(18-20-28)35(41(6,38)39)23-30(36)34(22-26-15-13-24(2)14-16-26)29(31(37)33-32(3,4)5)21-25-11-9-8-10-12-25/h8-20,29H,7,21-23H2,1-6H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.76 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-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125097644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).