3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C32H33N3O4 — CID 58136465

IUPAC3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2cnc3ccccc3c2=O)cc1)C1CCCC1
InChIInChI=1S/C32H33N3O4/c1-21-23(17-18-29(36)37)9-6-12-27(21)34-31(38)30(24-7-2-3-8-24)25-15-13-22(14-16-25)19-35-20-33-28-11-5-4-10-26(28)32(35)39/h4-6,9-16,20,24,30H,2-3,7-8,17-19H2,1H3,(H,34,38)(H,36,37)
InChIKeyNZUJANRKEJHOFT-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.68
Rot. Bonds9

About 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 58136465) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID58136465
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2cnc3ccccc3c2=O)cc1)C1CCCC1
InChIInChI=1S/C32H33N3O4/c1-21-23(17-18-29(36)37)9-6-12-27(21)34-31(38)30(24-7-2-3-8-24)25-15-13-22(14-16-25)19-35-20-33-28-11-5-4-10-26(28)32(35)39/h4-6,9-16,20,24,30H,2-3,7-8,17-19H2,1H3,(H,34,38)(H,36,37)
InChIKeyNZUJANRKEJHOFT-UHFFFAOYSA-N
XLogP5.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 58136465) is 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2cnc3ccccc3c2=O)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is NZUJANRKEJHOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-21-23(17-18-29(36)37)9-6-12-27(21)34-31(38)30(24-7-2-3-8-24)25-15-13-22(14-16-25)19-35-20-33-28-11-5-4-10-26(28)32(35)39/h4-6,9-16,20,24,30H,2-3,7-8,17-19H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 523.63 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58136465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).