2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid

C24H25N5O7 — CID 10005974

IUPAC2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CCC(=O)OCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H25N5O7/c25-21-16-11-13(3-7-17(16)28-24(26)29-21)4-10-20(32)36-12-14-1-5-15(6-2-14)22(33)27-18(23(34)35)8-9-19(30)31/h1-3,5-7,11,18H,4,8-10,12H2,(H,27,33)(H,30,31)(H,34,35)(H4,25,26,28,29)
InChIKeyRUXYLQNWJJGWFQ-UHFFFAOYSA-N
MW495.49 g/mol
LogP1.52
Rot. Bonds11

About 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid

2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid (PubChem CID 10005974) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid
PubChem CID10005974
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CCC(=O)OCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H25N5O7/c25-21-16-11-13(3-7-17(16)28-24(26)29-21)4-10-20(32)36-12-14-1-5-15(6-2-14)22(33)27-18(23(34)35)8-9-19(30)31/h1-3,5-7,11,18H,4,8-10,12H2,(H,27,33)(H,30,31)(H,34,35)(H4,25,26,28,29)
InChIKeyRUXYLQNWJJGWFQ-UHFFFAOYSA-N
XLogP1.52
TPSA207.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid (CID 10005974) is 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(CCC(=O)OCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is RUXYLQNWJJGWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7/c25-21-16-11-13(3-7-17(16)28-24(26)29-21)4-10-20(32)36-12-14-1-5-15(6-2-14)22(33)27-18(23(34)35)8-9-19(30)31/h1-3,5-7,11,18H,4,8-10,12H2,(H,27,33)(H,30,31)(H,34,35)(H4,25,26,28,29).
What are the key properties of 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid?
2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 495.49 g/mol, XLogP of 1.52, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,4-diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 10005974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).