2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

C43H35N5O14 — CID 144683995

About 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (PubChem CID 144683995) has the molecular formula C43H35N5O14 and a molecular weight of 845.77 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 144683995
• Molecular Formula: C43H35N5O14
• Molecular Weight: 845.77 g/mol
• Exact Mass: 845.22
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc6oc(=O)oc6c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C43H35N5O14/c1-21(18-22-4-17-31-32(19-22)62-43(58)61-31)38(52)46-26-11-5-23(6-12-26)39(53)44-20-33(49)45-25-9-7-24(8-10-25)40(54)47-29-15-13-27(34(50)36(29)59-2)41(55)48-30-16-14-28(42(56)57)35(51)37(30)60-3/h4-19,50-51H,20H2,1-3H3,(H,44,53)(H,45,49)(H,46,52)(H,47,54)(H,48,55)(H,56,57)/b21-18+
• InChIKey: GKSZPGBGTZECII-DYTRJAOYSA-N
• XLogP: 5.43
• TPSA: 285.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.77
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	8
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 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (CID 144683995) is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc6oc(=O)oc6c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is GKSZPGBGTZECII-DYTRJAOYSA-N. The full InChI is InChI=1S/C43H35N5O14/c1-21(18-22-4-17-31-32(19-22)62-43(58)61-31)38(52)46-26-11-5-23(6-12-26)39(53)44-20-33(49)45-25-9-7-24(8-10-25)40(54)47-29-15-13-27(34(50)36(29)59-2)41(55)48-30-16-14-28(42(56)57)35(51)37(30)60-3/h4-19,50-51H,20H2,1-3H3,(H,44,53)(H,45,49)(H,46,52)(H,47,54)(H,48,55)(H,56,57)/b21-18+.

What are the key properties of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 845.77 g/mol, XLogP of 5.43, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 144683995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).