(2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C29H34BrN3O4S — CID 100728906

About (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100728906) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 100728906
• Molecular Formula: C29H34BrN3O4S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 599.15
• IUPAC Name: (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H34BrN3O4S/c1-5-27(29(35)31-21(2)3)32(19-23-10-7-6-8-11-23)28(34)20-33(25-13-9-12-24(30)18-25)38(36,37)26-16-14-22(4)15-17-26/h6-18,21,27H,5,19-20H2,1-4H3,(H,31,35)/t27-/m1/s1
• InChIKey: HFVVWVQHFBPRES-HHHXNRCGSA-N
• XLogP: 5.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100728906) is (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is HFVVWVQHFBPRES-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-5-27(29(35)31-21(2)3)32(19-23-10-7-6-8-11-23)28(34)20-33(25-13-9-12-24(30)18-25)38(36,37)26-16-14-22(4)15-17-26/h6-18,21,27H,5,19-20H2,1-4H3,(H,31,35)/t27-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

(2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 600.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100728906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).