(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid

C31H35N3O4 — CID 153352852

IUPAC(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
SMILESCCC1=CCCC=C1c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cnc3ccccc3c2=O)c1
InChIInChI=1S/C31H35N3O4/c1-4-21-10-5-6-13-24(21)22-11-9-12-23(17-22)27(18-29(35)36)33-30(37)28(16-20(2)3)34-19-32-26-15-8-7-14-25(26)31(34)38/h7-15,17,19-20,27-28H,4-6,16,18H2,1-3H3,(H,33,37)(H,35,36)/t27-,28-/m0/s1
InChIKeyWBTJJGMRNNAJCM-NSOVKSMOSA-N
MW513.64 g/mol
LogP5.83
Rot. Bonds10

About (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid

(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid (PubChem CID 153352852) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
PubChem CID153352852
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
SMILESCCC1=CCCC=C1c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cnc3ccccc3c2=O)c1
InChIInChI=1S/C31H35N3O4/c1-4-21-10-5-6-13-24(21)22-11-9-12-23(17-22)27(18-29(35)36)33-30(37)28(16-20(2)3)34-19-32-26-15-8-7-14-25(26)31(34)38/h7-15,17,19-20,27-28H,4-6,16,18H2,1-3H3,(H,33,37)(H,35,36)/t27-,28-/m0/s1
InChIKeyWBTJJGMRNNAJCM-NSOVKSMOSA-N
XLogP5.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
CID 158841273
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
(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-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 153352858
(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189627
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
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid?
The IUPAC name of (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) is (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid is CCC1=CCCC=C1c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cnc3ccccc3c2=O)c1.
What is the InChIKey of (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid?
The InChIKey is WBTJJGMRNNAJCM-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-4-21-10-5-6-13-24(21)22-11-9-12-23(17-22)27(18-29(35)36)33-30(37)28(16-20(2)3)34-19-32-26-15-8-7-14-25(26)31(34)38/h7-15,17,19-20,27-28H,4-6,16,18H2,1-3H3,(H,33,37)(H,35,36)/t27-,28-/m0/s1.
What are the key properties of (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid?
(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid has a molecular weight of 513.64 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 153352852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).