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

C32H40ClN3O8S — CID 125102590

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125102590) has the molecular formula C32H40ClN3O8S and a molecular weight of 662.21 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 125102590
• Molecular Formula: C32H40ClN3O8S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.22
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40ClN3O8S/c1-8-21(2)34-32(38)22(3)35(19-23-10-9-11-25(16-23)41-4)31(37)20-36(27-17-24(33)12-14-28(27)42-5)45(39,40)26-13-15-29(43-6)30(18-26)44-7/h9-18,21-22H,8,19-20H2,1-7H3,(H,34,38)/t21-,22+/m1/s1
• InChIKey: WHEKVKDRSQFMKH-YADHBBJMSA-N
• XLogP: 4.90
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• 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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125102590) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is WHEKVKDRSQFMKH-YADHBBJMSA-N. The full InChI is InChI=1S/C32H40ClN3O8S/c1-8-21(2)34-32(38)22(3)35(19-23-10-9-11-25(16-23)41-4)31(37)20-36(27-17-24(33)12-14-28(27)42-5)45(39,40)26-13-15-29(43-6)30(18-26)44-7/h9-18,21-22H,8,19-20H2,1-7H3,(H,34,38)/t21-,22+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 662.21 g/mol, XLogP of 4.90, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125102590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).