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

C38H45N3O5S — CID 125096605

IUPAC(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-7-46-35-16-12-11-15-33(35)41(47(44,45)32-23-19-29(3)20-24-32)27-36(42)40(26-31-21-17-28(2)18-22-31)34(37(43)39-38(4,5)6)25-30-13-9-8-10-14-30/h8-24,34H,7,25-27H2,1-6H3,(H,39,43)/t34-/m1/s1
InChIKeyDJVBWVKLDJGZOU-UUWRZZSWSA-N
MW655.86 g/mol
LogP6.45
Rot. Bonds13

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

(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125096605) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125096605
Molecular FormulaC38H45N3O5S
Molecular Weight655.86 g/mol
Exact Mass655.31
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-7-46-35-16-12-11-15-33(35)41(47(44,45)32-23-19-29(3)20-24-32)27-36(42)40(26-31-21-17-28(2)18-22-31)34(37(43)39-38(4,5)6)25-30-13-9-8-10-14-30/h8-24,34H,7,25-27H2,1-6H3,(H,39,43)/t34-/m1/s1
InChIKeyDJVBWVKLDJGZOU-UUWRZZSWSA-N
XLogP6.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193615
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146599
N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683871
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110576
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097254
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111300
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647179
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148496
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193710
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125096605) is (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is DJVBWVKLDJGZOU-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-7-46-35-16-12-11-15-33(35)41(47(44,45)32-23-19-29(3)20-24-32)27-36(42)40(26-31-21-17-28(2)18-22-31)34(37(43)39-38(4,5)6)25-30-13-9-8-10-14-30/h8-24,34H,7,25-27H2,1-6H3,(H,39,43)/t34-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.86 g/mol, XLogP of 6.45, 13 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-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125096605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).