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

C32H40ClN3O8S — CID 100554868

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

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (PubChem CID 100554868) has the molecular formula C32H40ClN3O8S and a molecular weight of 662.21 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 100554868
• Molecular Formula: C32H40ClN3O8S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.22
• IUPAC Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40ClN3O8S/c1-7-8-16-34-32(38)22(2)35(20-23-10-9-11-24(33)17-23)31(37)21-36(27-18-25(41-3)12-14-28(27)42-4)45(39,40)26-13-15-29(43-5)30(19-26)44-6/h9-15,17-19,22H,7-8,16,20-21H2,1-6H3,(H,34,38)/t22-/m0/s1
• InChIKey: KUHMBGOBABKITO-QFIPXVFZSA-N
• XLogP: 4.90
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (CID 100554868) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is KUHMBGOBABKITO-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H40ClN3O8S/c1-7-8-16-34-32(38)22(2)35(20-23-10-9-11-24(33)17-23)31(37)21-36(27-18-25(41-3)12-14-28(27)42-4)45(39,40)26-13-15-29(43-5)30(19-26)44-6/h9-15,17-19,22H,7-8,16,20-21H2,1-6H3,(H,34,38)/t22-/m0/s1.

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

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide has a molecular weight of 662.21 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100554868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).