[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate

C25H29NO4 — CID 11923260

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C25H29NO4/c1-16-12-14-19(15-13-16)23(27)20-9-5-6-10-21(20)25(29)30-18(3)24(28)26-22-11-7-4-8-17(22)2/h5-6,9-10,12-15,17-18,22H,4,7-8,11H2,1-3H3,(H,26,28)/t17-,18-,22+/m0/s1
InChIKeyRIQHEXPKEZHOBM-NPPFBWRTSA-N
MW407.51 g/mol
LogP4.47
Rot. Bonds6

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate (PubChem CID 11923260) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
PubChem CID11923260
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C25H29NO4/c1-16-12-14-19(15-13-16)23(27)20-9-5-6-10-21(20)25(29)30-18(3)24(28)26-22-11-7-4-8-17(22)2/h5-6,9-10,12-15,17-18,22H,4,7-8,11H2,1-3H3,(H,26,28)/t17-,18-,22+/m0/s1
InChIKeyRIQHEXPKEZHOBM-NPPFBWRTSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 52514361
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548547
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate (CID 11923260) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is RIQHEXPKEZHOBM-NPPFBWRTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16-12-14-19(15-13-16)23(27)20-9-5-6-10-21(20)25(29)30-18(3)24(28)26-22-11-7-4-8-17(22)2/h5-6,9-10,12-15,17-18,22H,4,7-8,11H2,1-3H3,(H,26,28)/t17-,18-,22+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 407.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 11923260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).