4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C47H40N4O13 — CID 159164904

About 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 159164904) has the molecular formula C47H40N4O13 and a molecular weight of 868.85 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 159164904
• Molecular Formula: C47H40N4O13
• Molecular Weight: 868.85 g/mol
• Exact Mass: 868.26
• IUPAC Name: 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C(C)=C/c5ccc6c(c5)OCO6)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C47H40N4O13/c1-25(20-27-6-17-38-39(22-27)64-24-63-38)36(52)21-26-4-7-28(8-5-26)37(53)23-30(18-19-48)45(57)49-31-11-9-29(10-12-31)44(56)50-34-15-13-32(40(54)42(34)61-2)46(58)51-35-16-14-33(47(59)60)41(55)43(35)62-3/h4-17,20,22,30,54-55H,18,21,23-24H2,1-3H3,(H,49,57)(H,50,56)(H,51,58)(H,59,60)/b25-20+/t30-/m1/s1
• InChIKey: QBSSBRNHWWNATE-SWDMIKTHSA-N
• XLogP: 7.00
• TPSA: 259.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.85
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 159164904) is 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C(C)=C/c5ccc6c(c5)OCO6)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is QBSSBRNHWWNATE-SWDMIKTHSA-N. The full InChI is InChI=1S/C47H40N4O13/c1-25(20-27-6-17-38-39(22-27)64-24-63-38)36(52)21-26-4-7-28(8-5-26)37(53)23-30(18-19-48)45(57)49-31-11-9-29(10-12-31)44(56)50-34-15-13-32(40(54)42(34)61-2)46(58)51-35-16-14-33(47(59)60)41(55)43(35)62-3/h4-17,20,22,30,54-55H,18,21,23-24H2,1-3H3,(H,49,57)(H,50,56)(H,51,58)(H,59,60)/b25-20+/t30-/m1/s1.

What are the key properties of 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 868.85 g/mol, XLogP of 7.00, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 159164904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).