[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate

C20H25N3O5 — CID 8788458

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H25N3O5/c1-14(18(25)23-20(13-21)10-4-3-5-11-20)28-17(24)12-22-19(26)15-6-8-16(27-2)9-7-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyRYDRSOPIDLXZJE-CQSZACIVSA-N
MW387.44 g/mol
LogP1.70
Rot. Bonds7

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 8788458) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID8788458
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H25N3O5/c1-14(18(25)23-20(13-21)10-4-3-5-11-20)28-17(24)12-22-19(26)15-6-8-16(27-2)9-7-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyRYDRSOPIDLXZJE-CQSZACIVSA-N
XLogP1.70
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838459
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788329
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
N-(1-cyanocyclopentyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 87017619
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709194
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709193
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate (CID 8788458) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is RYDRSOPIDLXZJE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-14(18(25)23-20(13-21)10-4-3-5-11-20)28-17(24)12-22-19(26)15-6-8-16(27-2)9-7-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,22,26)(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 387.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 8788458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).