(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C38H45N3O7S — CID 125100431

About (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125100431) has the molecular formula C38H45N3O7S and a molecular weight of 687.86 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125100431
• Molecular Formula: C38H45N3O7S
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.30
• IUPAC Name: (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C38H45N3O7S/c1-6-28(3)39-38(43)34(24-29-14-10-8-11-15-29)40(26-30-16-12-9-13-17-30)37(42)27-41(31-18-20-32(21-19-31)48-7-2)49(44,45)33-22-23-35(46-4)36(25-33)47-5/h8-23,25,28,34H,6-7,24,26-27H2,1-5H3,(H,39,43)/t28-,34-/m1/s1
• InChIKey: HCOOIZJBGKBFJB-XQJOSWFISA-N
• XLogP: 5.85
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125100431) is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is HCOOIZJBGKBFJB-XQJOSWFISA-N. The full InChI is InChI=1S/C38H45N3O7S/c1-6-28(3)39-38(43)34(24-29-14-10-8-11-15-29)40(26-30-16-12-9-13-17-30)37(42)27-41(31-18-20-32(21-19-31)48-7-2)49(44,45)33-22-23-35(46-4)36(25-33)47-5/h8-23,25,28,34H,6-7,24,26-27H2,1-5H3,(H,39,43)/t28-,34-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 687.86 g/mol, XLogP of 5.85, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125100431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).