4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid

C48H49N7O12 — CID 163744518

About 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid

4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid (PubChem CID 163744518) has the molecular formula C48H49N7O12 and a molecular weight of 915.96 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid
• PubChem CID: 163744518
• Molecular Formula: C48H49N7O12
• Molecular Weight: 915.96 g/mol
• Exact Mass: 915.34
• IUPAC Name: 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid
• SMILES: C=C(N)C(NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)CC)c(O)c2OC(C)C)cc1
• InChI: InChI=1S/C48H49N7O12/c1-7-26(4)67-39-24-32(48(62)63)14-22-37(39)52-47(61)36-21-23-38(42(41(36)56)66-25(2)3)53-45(59)29-8-15-33(16-9-29)50-43(57)27(5)40(28(6)49)54-46(60)30-10-17-34(18-11-30)51-44(58)31-12-19-35(20-13-31)55(64)65/h8-27,40,56H,6-7,49H2,1-5H3,(H,50,57)(H,51,58)(H,52,61)(H,53,59)(H,54,60)(H,62,63)
• InChIKey: LKQZRJUTEHCFIF-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 290.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.96
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid (CID 163744518) is 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid is C=C(N)C(NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)CC)c(O)c2OC(C)C)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid?

The InChIKey is LKQZRJUTEHCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O12/c1-7-26(4)67-39-24-32(48(62)63)14-22-37(39)52-47(61)36-21-23-38(42(41(36)56)66-25(2)3)53-45(59)29-8-15-33(16-9-29)50-43(57)27(5)40(28(6)49)54-46(60)30-10-17-34(18-11-30)51-44(58)31-12-19-35(20-13-31)55(64)65/h8-27,40,56H,6-7,49H2,1-5H3,(H,50,57)(H,51,58)(H,52,61)(H,53,59)(H,54,60)(H,62,63).

What are the key properties of 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid?

4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid has a molecular weight of 915.96 g/mol, XLogP of 7.57, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid is sourced from PubChem (CID 163744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).