5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C48H36N4O12 — CID 89333832

IUPAC5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(=O)O)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C48H36N4O12/c49-25-6-12-31-38(19-25)63-39-20-26(50)7-13-32(39)42(31)30-11-5-24(18-36(30)47(59)60)45(56)52-37(48(61)62)3-1-2-16-51-44(55)23-4-10-29(35(17-23)46(57)58)43-33-14-8-27(53)21-40(33)64-41-22-28(54)9-15-34(41)43/h4-15,17-22,37,49,53H,1-3,16,50H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/b49-25+
InChIKeyDVKNCQZVXQPFCG-ROKRGEHNSA-N
MW860.83 g/mol
LogP7.03
Rot. Bonds13

About 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89333832) has the molecular formula C48H36N4O12 and a molecular weight of 860.83 g/mol. Its IUPAC name is 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID89333832
Molecular FormulaC48H36N4O12
Molecular Weight860.83 g/mol
Exact Mass860.23
IUPAC Name5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(=O)O)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C48H36N4O12/c49-25-6-12-31-38(19-25)63-39-20-26(50)7-13-32(39)42(31)30-11-5-24(18-36(30)47(59)60)45(56)52-37(48(61)62)3-1-2-16-51-44(55)23-4-10-29(35(17-23)46(57)58)43-33-14-8-27(53)21-40(33)64-41-22-28(54)9-15-34(41)43/h4-15,17-22,37,49,53H,1-3,16,50H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/b49-25+
InChIKeyDVKNCQZVXQPFCG-ROKRGEHNSA-N
XLogP7.03
TPSA283.55 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500860.83
LogP ≤ 57.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89333832) is 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(=O)O)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is DVKNCQZVXQPFCG-ROKRGEHNSA-N. The full InChI is InChI=1S/C48H36N4O12/c49-25-6-12-31-38(19-25)63-39-20-26(50)7-13-32(39)42(31)30-11-5-24(18-36(30)47(59)60)45(56)52-37(48(61)62)3-1-2-16-51-44(55)23-4-10-29(35(17-23)46(57)58)43-33-14-8-27(53)21-40(33)64-41-22-28(54)9-15-34(41)43/h4-15,17-22,37,49,53H,1-3,16,50H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)/b49-25+.
What are the key properties of 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 860.83 g/mol, XLogP of 7.03, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89333832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).