(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

C32H40ClN3O7S — CID 125108503

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (PubChem CID 125108503) has the molecular formula C32H40ClN3O7S and a molecular weight of 646.21 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 125108503
• Molecular Formula: C32H40ClN3O7S
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.23
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C32H40ClN3O7S/c1-7-22(3)34-32(38)23(4)35(20-24-10-9-11-25(33)18-24)31(37)21-36(26-12-14-27(15-13-26)43-8-2)44(39,40)28-16-17-29(41-5)30(19-28)42-6/h9-19,22-23H,7-8,20-21H2,1-6H3,(H,34,38)/t22-,23+/m0/s1
• InChIKey: PFWGMHFZAFGWQU-XZOQPEGZSA-N
• XLogP: 5.28
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (CID 125108503) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is PFWGMHFZAFGWQU-XZOQPEGZSA-N. The full InChI is InChI=1S/C32H40ClN3O7S/c1-7-22(3)34-32(38)23(4)35(20-24-10-9-11-25(33)18-24)31(37)21-36(26-12-14-27(15-13-26)43-8-2)44(39,40)28-16-17-29(41-5)30(19-28)42-6/h9-19,22-23H,7-8,20-21H2,1-6H3,(H,34,38)/t22-,23+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide has a molecular weight of 646.21 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125108503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).