2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid

C30H31N7O6 — CID 11478803

IUPAC2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCc1c(CNc2ccc(C(=O)NC(CCCNC(=O)c3ccccc3C(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
InChIKeyKKVLRIBCTVENJO-UHFFFAOYSA-N
MW585.62 g/mol
LogP2.81
Rot. Bonds12

About 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid

2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 11478803) has the molecular formula C30H31N7O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID11478803
Molecular FormulaC30H31N7O6
Molecular Weight585.62 g/mol
Exact Mass585.23
IUPAC Name2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCc1c(CNc2ccc(C(=O)NC(CCCNC(=O)c3ccccc3C(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
InChIKeyKKVLRIBCTVENJO-UHFFFAOYSA-N
XLogP2.81
TPSA222.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]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 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 11478803) is 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is Cc1c(CNc2ccc(C(=O)NC(CCCNC(=O)c3ccccc3C(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12.
What is the InChIKey of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is KKVLRIBCTVENJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37).
What are the key properties of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 585.62 g/mol, XLogP of 2.81, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 11478803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).