[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C22H29N3O4 — CID 135748769

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H29N3O4/c1-13-7-6-10-17(14(13)2)24-21(27)15(3)29-20(26)12-11-19-23-18-9-5-4-8-16(18)22(28)25-19/h4-5,8-9,13-15,17H,6-7,10-12H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,14+,15+,17+/m0/s1
InChIKeySYYQSSGLKGNLHZ-KLZNWCGWSA-N
MW399.49 g/mol
LogP2.73
Rot. Bonds6

About [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135748769) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135748769
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H29N3O4/c1-13-7-6-10-17(14(13)2)24-21(27)15(3)29-20(26)12-11-19-23-18-9-5-4-8-16(18)22(28)25-19/h4-5,8-9,13-15,17H,6-7,10-12H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,14+,15+,17+/m0/s1
InChIKeySYYQSSGLKGNLHZ-KLZNWCGWSA-N
XLogP2.73
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817002
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831638
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 124739130
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831793
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135830018
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831714
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831560

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135748769) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is SYYQSSGLKGNLHZ-KLZNWCGWSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-13-7-6-10-17(14(13)2)24-21(27)15(3)29-20(26)12-11-19-23-18-9-5-4-8-16(18)22(28)25-19/h4-5,8-9,13-15,17H,6-7,10-12H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,14+,15+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135748769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).