cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H53N7O5 — CID 24809532

IUPACcyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)C1CC(n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C45H53N7O5/c1-5-33-28-45(33,42(55)46-26-25-30-17-9-6-10-18-30)48-40(53)36-27-34(29-51(36)41(54)39(44(2,3)4)47-43(56)57-35-23-15-16-24-35)52-49-37(31-19-11-7-12-20-31)38(50-52)32-21-13-8-14-22-32/h5-14,17-22,33-36,39H,1,15-16,23-29H2,2-4H3,(H,46,55)(H,47,56)(H,48,53)
InChIKeyJREAOMMOHMYKPL-UHFFFAOYSA-N
MW771.96 g/mol
LogP6.26
Rot. Bonds13

About cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24809532) has the molecular formula C45H53N7O5 and a molecular weight of 771.96 g/mol. Its IUPAC name is cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID24809532
Molecular FormulaC45H53N7O5
Molecular Weight771.96 g/mol
Exact Mass771.41
IUPAC Namecyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)C1CC(n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C45H53N7O5/c1-5-33-28-45(33,42(55)46-26-25-30-17-9-6-10-18-30)48-40(53)36-27-34(29-51(36)41(54)39(44(2,3)4)47-43(56)57-35-23-15-16-24-35)52-49-37(31-19-11-7-12-20-31)38(50-52)32-21-13-8-14-22-32/h5-14,17-22,33-36,39H,1,15-16,23-29H2,2-4H3,(H,46,55)(H,47,56)(H,48,53)
InChIKeyJREAOMMOHMYKPL-UHFFFAOYSA-N
XLogP6.26
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950256
cyclopentyl N-[(2S)-1-[(5S)-3-benzyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53236213
cyclopentyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(4-phenylphenyl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53237799
1-[[4-(benzotriazol-2-yl)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11410296
cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 46182018
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(E)-(3-phenylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25010158
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 10100889
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-methyl-1-phenylpropylidene)amino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25008572
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59271655
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-phenyl-6-(trimethylsilylmethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trimethylsilylmethanamine
CID 160794102
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24809532) is cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCCc1ccccc1.
What is the InChIKey of cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JREAOMMOHMYKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O5/c1-5-33-28-45(33,42(55)46-26-25-30-17-9-6-10-18-30)48-40(53)36-27-34(29-51(36)41(54)39(44(2,3)4)47-43(56)57-35-23-15-16-24-35)52-49-37(31-19-11-7-12-20-31)38(50-52)32-21-13-8-14-22-32/h5-14,17-22,33-36,39H,1,15-16,23-29H2,2-4H3,(H,46,55)(H,47,56)(H,48,53).
What are the key properties of cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 771.96 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24809532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).