(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H38ClN3O5S2 — CID 125091017

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125091017) has the molecular formula C31H38ClN3O5S2 and a molecular weight of 632.25 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125091017
• Molecular Formula: C31H38ClN3O5S2
• Molecular Weight: 632.25 g/mol
• Exact Mass: 631.19
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C31H38ClN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-10-8-9-11-29(24)32)30(36)21-35(25-12-14-26(15-13-25)40-7-2)42(38,39)28-18-16-27(41-5)17-19-28/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m1/s1
• InChIKey: LWWKBZJITBHLKB-PKTZIBPZSA-N
• XLogP: 5.99
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.25
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125091017) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is LWWKBZJITBHLKB-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H38ClN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-10-8-9-11-29(24)32)30(36)21-35(25-12-14-26(15-13-25)40-7-2)42(38,39)28-18-16-27(41-5)17-19-28/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 632.25 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).