cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C39H63FN4O9 — CID 143117392

IUPACcyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=C(F)C1=C(/C=C\C)C(COC)N(C(=O)O)CC1.CCCCC/C=C\C(C)CC(C)C(=O)O.NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1
InChIInChI=1S/C13H18FNO3.C13H21N3O4.C13H24O2/c1-4-5-11-10(9(2)14)6-7-15(13(16)17)12(11)8-18-3;14-12(18)10-6-3-7-16(10)11(17)8-15-13(19)20-9-4-1-2-5-9;1-4-5-6-7-8-9-11(2)10-12(3)13(14)15/h4-5,12H,2,6-8H2,1,3H3,(H,16,17);9-10H,1-8H2,(H2,14,18)(H,15,19);8-9,11-12H,4-7,10H2,1-3H3,(H,14,15)/b5-4-;;9-8-
InChIKeyTVRRHZVXYCBRHU-VVUBIXPYSA-N
MW750.95 g/mol
LogP6.74
Rot. Bonds16

About cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 143117392) has the molecular formula C39H63FN4O9 and a molecular weight of 750.95 g/mol. Its IUPAC name is cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Namecyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID143117392
Molecular FormulaC39H63FN4O9
Molecular Weight750.95 g/mol
Exact Mass750.46
IUPAC Namecyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=C(F)C1=C(/C=C\C)C(COC)N(C(=O)O)CC1.CCCCC/C=C\C(C)CC(C)C(=O)O.NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1
InChIInChI=1S/C13H18FNO3.C13H21N3O4.C13H24O2/c1-4-5-11-10(9(2)14)6-7-15(13(16)17)12(11)8-18-3;14-12(18)10-6-3-7-16(10)11(17)8-15-13(19)20-9-4-1-2-5-9;1-4-5-6-7-8-9-11(2)10-12(3)13(14)15/h4-5,12H,2,6-8H2,1,3H3,(H,16,17);9-10H,1-8H2,(H2,14,18)(H,15,19);8-9,11-12H,4-7,10H2,1-3H3,(H,14,15)/b5-4-;;9-8-
InChIKeyTVRRHZVXYCBRHU-VVUBIXPYSA-N
XLogP6.74
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate
CID 143018650
(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
CID 143056157
cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
(2S)-1-[2-[(2-methoxyacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 142833524
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320824
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
hexane;1-propanoylpyrrolidine-2-carboxamide
CID 145081493
2-(cyclopentyloxycarbonylamino)acetic acid;hept-1-ene
CID 143630986
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 143117392) is cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is C=C(F)C1=C(/C=C\C)C(COC)N(C(=O)O)CC1.CCCCC/C=C\C(C)CC(C)C(=O)O.NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is TVRRHZVXYCBRHU-VVUBIXPYSA-N. The full InChI is InChI=1S/C13H18FNO3.C13H21N3O4.C13H24O2/c1-4-5-11-10(9(2)14)6-7-15(13(16)17)12(11)8-18-3;14-12(18)10-6-3-7-16(10)11(17)8-15-13(19)20-9-4-1-2-5-9;1-4-5-6-7-8-9-11(2)10-12(3)13(14)15/h4-5,12H,2,6-8H2,1,3H3,(H,16,17);9-10H,1-8H2,(H2,14,18)(H,15,19);8-9,11-12H,4-7,10H2,1-3H3,(H,14,15)/b5-4-;;9-8-.
What are the key properties of cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 750.95 g/mol, XLogP of 6.74, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 143117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).