(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C34H42FN3O8S — CID 100556982

About (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100556982) has the molecular formula C34H42FN3O8S and a molecular weight of 671.79 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 100556982
• Molecular Formula: C34H42FN3O8S
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.27
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C34H42FN3O8S/c1-23(34(40)36-25-12-7-6-8-13-25)37(21-24-11-9-10-14-28(24)35)33(39)22-38(29-19-26(43-2)15-17-30(29)44-3)47(41,42)27-16-18-31(45-4)32(20-27)46-5/h9-11,14-20,23,25H,6-8,12-13,21-22H2,1-5H3,(H,36,40)/t23-/m0/s1
• InChIKey: AQMUALXPZDWCGQ-QHCPKHFHSA-N
• XLogP: 4.92
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100556982) is (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The InChIKey is AQMUALXPZDWCGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42FN3O8S/c1-23(34(40)36-25-12-7-6-8-13-25)37(21-24-11-9-10-14-28(24)35)33(39)22-38(29-19-26(43-2)15-17-30(29)44-3)47(41,42)27-16-18-31(45-4)32(20-27)46-5/h9-11,14-20,23,25H,6-8,12-13,21-22H2,1-5H3,(H,36,40)/t23-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 671.79 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).