(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C31H37ClFN3O7S — CID 100570926

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100570926) has the molecular formula C31H37ClFN3O7S and a molecular weight of 650.17 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 100570926
• Molecular Formula: C31H37ClFN3O7S
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.20
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H37ClFN3O7S/c1-7-20(2)34-31(38)21(3)35(18-22-8-11-24(33)12-9-22)30(37)19-36(26-16-23(32)10-14-27(26)41-4)44(39,40)25-13-15-28(42-5)29(17-25)43-6/h8-17,20-21H,7,18-19H2,1-6H3,(H,34,38)/t20-,21+/m0/s1
• InChIKey: KTFACYPYCVSHOS-LEWJYISDSA-N
• XLogP: 5.03
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	5.03
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-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 100570926) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The InChIKey is KTFACYPYCVSHOS-LEWJYISDSA-N. The full InChI is InChI=1S/C31H37ClFN3O7S/c1-7-20(2)34-31(38)21(3)35(18-22-8-11-24(33)12-9-22)30(37)19-36(26-16-23(32)10-14-27(26)41-4)44(39,40)25-13-15-28(42-5)29(17-25)43-6/h8-17,20-21H,7,18-19H2,1-6H3,(H,34,38)/t20-,21+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 650.17 g/mol, XLogP of 5.03, 14 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-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100570926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).