3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

C24H25N5O6 — CID 21102288

IUPAC3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C24H25N5O6/c30-21(31)19(11-14-5-6-18-20(12-14)35-24(34)27-18)26-22(32)28-9-7-16(8-10-28)29-13-15-3-1-2-4-17(15)25-23(29)33/h1-6,12,16,19H,7-11,13H2,(H,25,33)(H,26,32)(H,27,34)(H,30,31)
InChIKeyIVQFSCUXWIIASO-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.34
Rot. Bonds5

About 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 21102288) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
PubChem CID21102288
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C24H25N5O6/c30-21(31)19(11-14-5-6-18-20(12-14)35-24(34)27-18)26-22(32)28-9-7-16(8-10-28)29-13-15-3-1-2-4-17(15)25-23(29)33/h1-6,12,16,19H,7-11,13H2,(H,25,33)(H,26,32)(H,27,34)(H,30,31)
InChIKeyIVQFSCUXWIIASO-UHFFFAOYSA-N
XLogP2.34
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 91350282
methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 68707497
N-[3-(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 70835449
N-[(2R)-3-(4-cyano-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71569532
(2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 174512371
2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid
CID 21102232
N-[(2R)-3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 24863333
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(6-oxo-1H-pyridin-3-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863325
3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91308365
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945490
3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91317431

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 21102288) is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is IVQFSCUXWIIASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c30-21(31)19(11-14-5-6-18-20(12-14)35-24(34)27-18)26-22(32)28-9-7-16(8-10-28)29-13-15-3-1-2-4-17(15)25-23(29)33/h1-6,12,16,19H,7-11,13H2,(H,25,33)(H,26,32)(H,27,34)(H,30,31).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 479.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21102288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).