(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide

C30H30FN3O3 — CID 158841273

IUPAC(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2F)c1
InChIInChI=1S/C30H30FN3O3/c1-19(2)15-28(34-18-32-26-14-7-5-12-24(26)30(34)37)29(36)33-27(16-20(3)35)22-10-8-9-21(17-22)23-11-4-6-13-25(23)31/h4-14,17-19,27-28H,15-16H2,1-3H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyJKKKMJVHUIIJSM-NSOVKSMOSA-N
MW499.59 g/mol
LogP5.63
Rot. Bonds9

About (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide

(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide (PubChem CID 158841273) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
PubChem CID158841273
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2F)c1
InChIInChI=1S/C30H30FN3O3/c1-19(2)15-28(34-18-32-26-14-7-5-12-24(26)30(34)37)29(36)33-27(16-20(3)35)22-10-8-9-21(17-22)23-11-4-6-13-25(23)31/h4-14,17-19,27-28H,15-16H2,1-3H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyJKKKMJVHUIIJSM-NSOVKSMOSA-N
XLogP5.63
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 159619232
(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
CID 153352852
methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 153352858
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
2-methoxyethyl (2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoate
CID 166842177
4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
CID 66593990
(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide
CID 157200640
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
CID 10255052
(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 157200642

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide (CID 158841273) is (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide is CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide?
The InChIKey is JKKKMJVHUIIJSM-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-19(2)15-28(34-18-32-26-14-7-5-12-24(26)30(34)37)29(36)33-27(16-20(3)35)22-10-8-9-21(17-22)23-11-4-6-13-25(23)31/h4-14,17-19,27-28H,15-16H2,1-3H3,(H,33,36)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide?
(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide has a molecular weight of 499.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide is sourced from PubChem (CID 158841273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).