(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C31H38ClN3O4S — CID 125095822

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 125095822) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• PubChem CID: 125095822
• Molecular Formula: C31H38ClN3O4S
• Molecular Weight: 584.18 g/mol
• Exact Mass: 583.23
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-12-8-10-22(3)18-25)30(36)21-35(27-13-9-11-23(4)19-27)40(38,39)28-16-14-26(32)15-17-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m1/s1
• InChIKey: QFGZMDOBVFHGLH-GIGWZHCTSA-N
• XLogP: 5.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.18
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 125095822) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The InChIKey is QFGZMDOBVFHGLH-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-12-8-10-22(3)18-25)30(36)21-35(27-13-9-11-23(4)19-27)40(38,39)28-16-14-26(32)15-17-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125095822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).