tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

C42H58N8O8S — CID 123828508

IUPACtert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCC(C)n1c(OC2CC(C(N)=O)N(C(=O)C(CCCCCC=CC3(C)CC3C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C)C2)nc2c(-c3cnccn3)cccc21
InChIInChI=1S/C42H58N8O8S/c1-26(2)50-32-16-13-14-28(31-24-44-20-21-45-31)34(32)47-38(50)57-27-22-33(35(43)51)49(25-27)37(53)30(46-39(54)58-40(3,4)5)15-11-9-8-10-12-17-41(6)23-29(41)36(52)48-59(55,56)42(7)18-19-42/h12-14,16-17,20-21,24,26-27,29-30,33H,8-11,15,18-19,22-23,25H2,1-7H3,(H2,43,51)(H,46,54)(H,48,52)
InChIKeyYRPHFVSNQWYTGQ-UHFFFAOYSA-N
MW835.04 g/mol
LogP5.33
Rot. Bonds17

About tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 123828508) has the molecular formula C42H58N8O8S and a molecular weight of 835.04 g/mol. Its IUPAC name is tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID123828508
Molecular FormulaC42H58N8O8S
Molecular Weight835.04 g/mol
Exact Mass834.41
IUPAC Nametert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCC(C)n1c(OC2CC(C(N)=O)N(C(=O)C(CCCCCC=CC3(C)CC3C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C)C2)nc2c(-c3cnccn3)cccc21
InChIInChI=1S/C42H58N8O8S/c1-26(2)50-32-16-13-14-28(31-24-44-20-21-45-31)34(32)47-38(50)57-27-22-33(35(43)51)49(25-27)37(53)30(46-39(54)58-40(3,4)5)15-11-9-8-10-12-17-41(6)23-29(41)36(52)48-59(55,56)42(7)18-19-42/h12-14,16-17,20-21,24,26-27,29-30,33H,8-11,15,18-19,22-23,25H2,1-7H3,(H2,43,51)(H,46,54)(H,48,52)
InChIKeyYRPHFVSNQWYTGQ-UHFFFAOYSA-N
XLogP5.33
TPSA217.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 123341967
4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide
CID 123860606
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoyl-4-[1-[(3Z)-penta-1,3-dien-2-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 163658493
tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163668859
tert-butyl N-[(2S,8R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-8-methyl-9-[(1R,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxononan-2-yl]carbamate
CID 70902858
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 123309339
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58212760
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382128
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide
CID 56959114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (CID 123828508) is tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is CC(C)n1c(OC2CC(C(N)=O)N(C(=O)C(CCCCCC=CC3(C)CC3C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC(C)(C)C)C2)nc2c(-c3cnccn3)cccc21.
What is the InChIKey of tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is YRPHFVSNQWYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N8O8S/c1-26(2)50-32-16-13-14-28(31-24-44-20-21-45-31)34(32)47-38(50)57-27-22-33(35(43)51)49(25-27)37(53)30(46-39(54)58-40(3,4)5)15-11-9-8-10-12-17-41(6)23-29(41)36(52)48-59(55,56)42(7)18-19-42/h12-14,16-17,20-21,24,26-27,29-30,33H,8-11,15,18-19,22-23,25H2,1-7H3,(H2,43,51)(H,46,54)(H,48,52).
What are the key properties of tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 835.04 g/mol, XLogP of 5.33, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 123828508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).