(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide

C32H39Cl2N3O8S — CID 125101717

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

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (PubChem CID 125101717) has the molecular formula C32H39Cl2N3O8S and a molecular weight of 696.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 125101717
• Molecular Formula: C32H39Cl2N3O8S
• Molecular Weight: 696.65 g/mol
• Exact Mass: 695.18
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H39Cl2N3O8S/c1-8-20(2)35-32(39)21(3)36(18-22-9-12-25(33)26(34)15-22)31(38)19-37(27-16-23(42-4)10-13-28(27)43-5)46(40,41)24-11-14-29(44-6)30(17-24)45-7/h9-17,20-21H,8,18-19H2,1-7H3,(H,35,39)/t20-,21-/m0/s1
• InChIKey: VUQDLVMYZOCRGO-SFTDATJTSA-N
• XLogP: 5.56
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (CID 125101717) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

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

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

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

The InChIKey is VUQDLVMYZOCRGO-SFTDATJTSA-N. The full InChI is InChI=1S/C32H39Cl2N3O8S/c1-8-20(2)35-32(39)21(3)36(18-22-9-12-25(33)26(34)15-22)31(38)19-37(27-16-23(42-4)10-13-28(27)43-5)46(40,41)24-11-14-29(44-6)30(17-24)45-7/h9-17,20-21H,8,18-19H2,1-7H3,(H,35,39)/t20-,21-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide has a molecular weight of 696.65 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125101717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).