4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

C45H44N6O12 — CID 175004756

About 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (PubChem CID 175004756) has the molecular formula C45H44N6O12 and a molecular weight of 860.88 g/mol. Its IUPAC name is 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• PubChem CID: 175004756
• Molecular Formula: C45H44N6O12
• Molecular Weight: 860.88 g/mol
• Exact Mass: 860.30
• IUPAC Name: 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• SMILES: CC(C)Oc1c(N)ccc(C(=O)NC(CC(=O)NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)c(O)c3OC(C)C)cc2)c1O
• InChI: InChI=1S/C45H44N6O12/c1-23(2)62-38-32(46)20-18-30(36(38)53)43(58)50-34(22-35(52)51-41(56)25-8-6-5-7-9-25)44(59)48-29-14-10-26(11-15-29)40(55)49-33-21-19-31(37(54)39(33)63-24(3)4)42(57)47-28-16-12-27(13-17-28)45(60)61/h5-21,23-24,34,53-54H,22,46H2,1-4H3,(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,60,61)(H,51,52,56)
• InChIKey: VMZWUTMMABHTCK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 284.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	860.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The IUPAC name of 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (CID 175004756) is 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is CC(C)Oc1c(N)ccc(C(=O)NC(CC(=O)NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)c(O)c3OC(C)C)cc2)c1O.

What is the InChIKey of 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The InChIKey is VMZWUTMMABHTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O12/c1-23(2)62-38-32(46)20-18-30(36(38)53)43(58)50-34(22-35(52)51-41(56)25-8-6-5-7-9-25)44(59)48-29-14-10-26(11-15-29)40(55)49-33-21-19-31(37(54)39(33)63-24(3)4)42(57)47-28-16-12-27(13-17-28)45(60)61/h5-21,23-24,34,53-54H,22,46H2,1-4H3,(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,60,61)(H,51,52,56).

What are the key properties of 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid has a molecular weight of 860.88 g/mol, XLogP of 5.54, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 175004756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).