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

C29H29N7O6 — CID 10030947

IUPAC2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
InChIKeyDEVLAPUHLDQYKC-UHFFFAOYSA-N
MW571.59 g/mol
LogP2.50
Rot. Bonds12

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

2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 10030947) has the molecular formula C29H29N7O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID10030947
Molecular FormulaC29H29N7O6
Molecular Weight571.59 g/mol
Exact Mass571.22
IUPAC Name2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
InChIKeyDEVLAPUHLDQYKC-UHFFFAOYSA-N
XLogP2.50
TPSA222.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 52.50
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-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 10030947) is 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is Nc1nc(N)c2cc(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-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is DEVLAPUHLDQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36).
What are the key properties of 2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 571.59 g/mol, XLogP of 2.50, 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-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10030947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).