3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

C47H50N6O15 — CID 163436578

About 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (PubChem CID 163436578) has the molecular formula C47H50N6O15 and a molecular weight of 938.94 g/mol. Its IUPAC name is 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• PubChem CID: 163436578
• Molecular Formula: C47H50N6O15
• Molecular Weight: 938.94 g/mol
• Exact Mass: 938.33
• IUPAC Name: 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• SMILES: CCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)/C(C)=C/C=C(\C)NC(=O)C(OC)C(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O)c(OC(C)C)c1O
• InChI: InChI=1S/C47H50N6O15/c1-8-27(6)68-36-23-30(46(60)61)15-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-41(55)25(4)9-10-26(5)48-45(59)40(66-7)37(47(62)63)52-43(57)28-11-16-31(17-12-28)49-42(56)29-13-18-32(19-14-29)53(64)65/h9-24,27,37,40,54H,8H2,1-7H3,(H,48,59)(H,49,56)(H,50,58)(H,51,55)(H,52,57)(H,60,61)(H,62,63)/b25-9+,26-10+
• InChIKey: AUZXNHDVPFBTIL-ZZULHHKVSA-N
• XLogP: 6.27
• TPSA: 311.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The IUPAC name of 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (CID 163436578) is 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The canonical SMILES for 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is CCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)/C(C)=C/C=C(\C)NC(=O)C(OC)C(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O)c(OC(C)C)c1O.

What is the InChIKey of 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The InChIKey is AUZXNHDVPFBTIL-ZZULHHKVSA-N. The full InChI is InChI=1S/C47H50N6O15/c1-8-27(6)68-36-23-30(46(60)61)15-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-41(55)25(4)9-10-26(5)48-45(59)40(66-7)37(47(62)63)52-43(57)28-11-16-31(17-12-28)49-42(56)29-13-18-32(19-14-29)53(64)65/h9-24,27,37,40,54H,8H2,1-7H3,(H,48,59)(H,49,56)(H,50,58)(H,51,55)(H,52,57)(H,60,61)(H,62,63)/b25-9+,26-10+.

What are the key properties of 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid has a molecular weight of 938.94 g/mol, XLogP of 6.27, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yloxy-4-[[4-[[(2E,4E)-5-[[3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]-2-methylhexa-2,4-dienoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 163436578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).