[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate

C32H36N2O4 — CID 67699783

IUPAC[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
SMILESCCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C32H36N2O4/c1-3-5-12-30(35)34(23-32(17-8-9-18-32)38-31(36)37-4-2)22-24-13-14-26-20-27(16-15-25(26)19-24)29-11-7-6-10-28(29)21-33/h6-7,10-11,13-16,19-20H,3-5,8-9,12,17-18,22-23H2,1-2H3
InChIKeyBLFOEYBHIKQXRU-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.38
Rot. Bonds10

About [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate

[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate (PubChem CID 67699783) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate.

Molecular Properties

Compound Name[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
PubChem CID67699783
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
SMILESCCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C32H36N2O4/c1-3-5-12-30(35)34(23-32(17-8-9-18-32)38-31(36)37-4-2)22-24-13-14-26-20-27(16-15-25(26)19-24)29-11-7-6-10-28(29)21-33/h6-7,10-11,13-16,19-20H,3-5,8-9,12,17-18,22-23H2,1-2H3
InChIKeyBLFOEYBHIKQXRU-UHFFFAOYSA-N
XLogP7.38
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
CID 67699224
[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
CID 67699345
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
CID 67696931
[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate
CID 70044488
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate
CID 54543402
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
N-[1-[3-[4-(2-cyanophenyl)phenyl]propanoyl]cyclopentyl]pentanamide
CID 143142608
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
CID 67713891
[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
CID 70043844

Frequently Asked Questions

What is the IUPAC name of [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate?
The IUPAC name of [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate (CID 67699783) is [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate.
What is the SMILES notation for [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate?
The canonical SMILES for [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate is CCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)CC1(OC(=O)OCC)CCCC1.
What is the InChIKey of [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate?
The InChIKey is BLFOEYBHIKQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-5-12-30(35)34(23-32(17-8-9-18-32)38-31(36)37-4-2)22-24-13-14-26-20-27(16-15-25(26)19-24)29-11-7-6-10-28(29)21-33/h6-7,10-11,13-16,19-20H,3-5,8-9,12,17-18,22-23H2,1-2H3.
What are the key properties of [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate?
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate has a molecular weight of 512.65 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate is sourced from PubChem (CID 67699783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).