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

C29H28ClN7O6 — CID 10326322

IUPAC2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
InChIKeySBMURNDVYPIYGE-UHFFFAOYSA-N
MW606.04 g/mol
LogP3.15
Rot. Bonds12

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

2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 10326322) has the molecular formula C29H28ClN7O6 and a molecular weight of 606.04 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID10326322
Molecular FormulaC29H28ClN7O6
Molecular Weight606.04 g/mol
Exact Mass605.18
IUPAC Name2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
InChIKeySBMURNDVYPIYGE-UHFFFAOYSA-N
XLogP3.15
TPSA222.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 53.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 10326322) is 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of 2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is SBMURNDVYPIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(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-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 606.04 g/mol, XLogP of 3.15, 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-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10326322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).