4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide

C34H48N6O8S — CID 123546525

About 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide

4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide (PubChem CID 123546525) has the molecular formula C34H48N6O8S and a molecular weight of 700.86 g/mol. Its IUPAC name is 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide
• PubChem CID: 123546525
• Molecular Formula: C34H48N6O8S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.33
• IUPAC Name: 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)c1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C34H48N6O8S/c1-20(2)24(18-21(3)30(42)38-49(47,48)26-17-16-22(29(35)41)19-25(26)40(45)46)39(10)32(44)28(33(4,5)6)37-31(43)27(36-9)34(7,8)23-14-12-11-13-15-23/h11-20,24,27-28,36H,1-10H3,(H2,35,41)(H,37,43)(H,38,42)/t24-,27-,28-/m1/s1
• InChIKey: XLEGYYXBPFIUAQ-RYRVMRHHSA-N
• XLogP: 3.02
• TPSA: 210.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide?

The IUPAC name of 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide (CID 123546525) is 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide.

What is the SMILES notation for 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide?

The canonical SMILES for 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)c1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide?

The InChIKey is XLEGYYXBPFIUAQ-RYRVMRHHSA-N. The full InChI is InChI=1S/C34H48N6O8S/c1-20(2)24(18-21(3)30(42)38-49(47,48)26-17-16-22(29(35)41)19-25(26)40(45)46)39(10)32(44)28(33(4,5)6)37-31(43)27(36-9)34(7,8)23-14-12-11-13-15-23/h11-20,24,27-28,36H,1-10H3,(H2,35,41)(H,37,43)(H,38,42)/t24-,27-,28-/m1/s1.

What are the key properties of 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide?

4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide has a molecular weight of 700.86 g/mol, XLogP of 3.02, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]-3-nitrobenzamide is sourced from PubChem (CID 123546525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).