(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37ClN4O7S — CID 125077525

About (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125077525) has the molecular formula C35H37ClN4O7S and a molecular weight of 693.22 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125077525
• Molecular Formula: C35H37ClN4O7S
• Molecular Weight: 693.22 g/mol
• Exact Mass: 692.21
• IUPAC Name: (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C35H37ClN4O7S/c1-24(2)37-35(42)32(19-26-11-7-5-8-12-26)38(22-27-13-9-6-10-14-27)34(41)23-39(31-20-28(36)16-18-33(31)47-4)48(45,46)29-17-15-25(3)30(21-29)40(43)44/h5-18,20-21,24,32H,19,22-23H2,1-4H3,(H,37,42)/t32-/m1/s1
• InChIKey: YGDREPNTUDHUAQ-JGCGQSQUSA-N
• XLogP: 5.93
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.22
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125077525) is (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is YGDREPNTUDHUAQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37ClN4O7S/c1-24(2)37-35(42)32(19-26-11-7-5-8-12-26)38(22-27-13-9-6-10-14-27)34(41)23-39(31-20-28(36)16-18-33(31)47-4)48(45,46)29-17-15-25(3)30(21-29)40(43)44/h5-18,20-21,24,32H,19,22-23H2,1-4H3,(H,37,42)/t32-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 693.22 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125077525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).