(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C33H43N3O6S — CID 125070743

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125070743) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 125070743
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H43N3O6S/c1-8-25(5)34-33(38)29(9-2)35(21-26-11-10-12-27(20-26)41-6)32(37)22-36(30-19-24(4)15-18-31(30)42-7)43(39,40)28-16-13-23(3)14-17-28/h10-20,25,29H,8-9,21-22H2,1-7H3,(H,34,38)/t25-,29+/m1/s1
• InChIKey: CJUQLKJDWDNUIC-IRPSRAIASA-N
• XLogP: 5.24
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	5.24
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-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 125070743) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is CJUQLKJDWDNUIC-IRPSRAIASA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-8-25(5)34-33(38)29(9-2)35(21-26-11-10-12-27(20-26)41-6)32(37)22-36(30-19-24(4)15-18-31(30)42-7)43(39,40)28-16-13-23(3)14-17-28/h10-20,25,29H,8-9,21-22H2,1-7H3,(H,34,38)/t25-,29+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 609.79 g/mol, XLogP of 5.24, 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-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125070743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).