(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide

C25H28N4O4 — CID 135958561

IUPAC(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C25H28N4O4/c1-17(30)26-22(18-8-3-2-4-9-18)14-24(31)29(15-19-10-7-13-33-19)16-23-27-21-12-6-5-11-20(21)25(32)28-23/h2-6,8-9,11-12,19,22H,7,10,13-16H2,1H3,(H,26,30)(H,27,28,32)/t19-,22+/m1/s1
InChIKeySGFJJTWBCXCULW-KNQAVFIVSA-N
MW448.52 g/mol
LogP2.70
Rot. Bonds8

About (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide

(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide (PubChem CID 135958561) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
PubChem CID135958561
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C25H28N4O4/c1-17(30)26-22(18-8-3-2-4-9-18)14-24(31)29(15-19-10-7-13-33-19)16-23-27-21-12-6-5-11-20(21)25(32)28-23/h2-6,8-9,11-12,19,22H,7,10,13-16H2,1H3,(H,26,30)(H,27,28,32)/t19-,22+/m1/s1
InChIKeySGFJJTWBCXCULW-KNQAVFIVSA-N
XLogP2.70
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
(3R)-3-acetamido-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135821026
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
2-(3,4-dimethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722333
(3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891568
3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 136935246
(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643
2-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135891120
2-(6-methoxy-1-benzofuran-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136772350
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
N-[3-oxo-3-[oxolan-2-ylmethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propyl]furan-2-carboxamide
CID 135569912
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide (CID 135958561) is (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide?
The InChIKey is SGFJJTWBCXCULW-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17(30)26-22(18-8-3-2-4-9-18)14-24(31)29(15-19-10-7-13-33-19)16-23-27-21-12-6-5-11-20(21)25(32)28-23/h2-6,8-9,11-12,19,22H,7,10,13-16H2,1H3,(H,26,30)(H,27,28,32)/t19-,22+/m1/s1.
What are the key properties of (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide?
(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide has a molecular weight of 448.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 135958561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).