4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C30H38N4O3S — CID 51463072

IUPAC4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C30H38N4O3S/c1-3-21(2)32-27(35)20-38-30-33-26-12-8-7-11-25(26)29(37)34(30)19-23-13-15-24(16-14-23)28(36)31-18-17-22-9-5-4-6-10-22/h4-12,21,23-24H,3,13-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,23?,24?/m0/s1
InChIKeyRXQNPXLTQIFRGX-KHRZNOOSSA-N
MW534.73 g/mol
LogP4.57
Rot. Bonds11

About 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 51463072) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID51463072
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC Name4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C30H38N4O3S/c1-3-21(2)32-27(35)20-38-30-33-26-12-8-7-11-25(26)29(37)34(30)19-23-13-15-24(16-14-23)28(36)31-18-17-22-9-5-4-6-10-22/h4-12,21,23-24H,3,13-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,23?,24?/m0/s1
InChIKeyRXQNPXLTQIFRGX-KHRZNOOSSA-N
XLogP4.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 5323147
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765
N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323150
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 98191555
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 23883045
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 51463072) is 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is RXQNPXLTQIFRGX-KHRZNOOSSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-3-21(2)32-27(35)20-38-30-33-26-12-8-7-11-25(26)29(37)34(30)19-23-13-15-24(16-14-23)28(36)31-18-17-22-9-5-4-6-10-22/h4-12,21,23-24H,3,13-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,23?,24?/m0/s1.
What are the key properties of 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 51463072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).