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

C33H43N3O5S — CID 100669707

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

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100669707) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• PubChem CID: 100669707
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H43N3O5S/c1-8-26(6)34-33(38)29(9-2)35(21-27-12-10-11-24(4)19-27)32(37)22-36(30-20-25(5)15-18-31(30)41-7)42(39,40)28-16-13-23(3)14-17-28/h10-20,26,29H,8-9,21-22H2,1-7H3,(H,34,38)/t26-,29-/m1/s1
• InChIKey: TVGJKXQEKNKUDC-GGXMVOPNSA-N
• XLogP: 5.54
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100669707) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

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

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

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

The InChIKey is TVGJKXQEKNKUDC-GGXMVOPNSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-8-26(6)34-33(38)29(9-2)35(21-27-12-10-11-24(4)19-27)32(37)22-36(30-20-25(5)15-18-31(30)41-7)42(39,40)28-16-13-23(3)14-17-28/h10-20,26,29H,8-9,21-22H2,1-7H3,(H,34,38)/t26-,29-/m1/s1.

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

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 593.79 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100669707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).