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

C37H53N7O8S — CID 163658493

IUPACtert-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
SMILESC=C(/C=C\C)n1c(OC2C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53N7O8S/c1-8-16-24(2)44-30-20-15-14-18-28(30)39-35(44)51-26-22-31(32(38)45)43(23-26)34(47)29(40-36(48)52-37(3,4)5)19-13-11-9-10-12-17-25-21-27(25)33(46)41-53(49,50)42(6)7/h8,12,14-18,20,25-27,29,31H,2,9-11,13,19,21-23H2,1,3-7H3,(H2,38,45)(H,40,48)(H,41,46)/b16-8-,17-12-/t25-,26?,27+,29+,31+/m1/s1
InChIKeyISHQLINSLGTMLL-QGQFBJCESA-N
MW755.94 g/mol
LogP3.88
Rot. Bonds17

About 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

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 (PubChem CID 163658493) has the molecular formula C37H53N7O8S and a molecular weight of 755.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163658493
Molecular FormulaC37H53N7O8S
Molecular Weight755.94 g/mol
Exact Mass755.37
IUPAC Nametert-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
SMILESC=C(/C=C\C)n1c(OC2C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53N7O8S/c1-8-16-24(2)44-30-20-15-14-18-28(30)39-35(44)51-26-22-31(32(38)45)43(23-26)34(47)29(40-36(48)52-37(3,4)5)19-13-11-9-10-12-17-25-21-27(25)33(46)41-53(49,50)42(6)7/h8,12,14-18,20,25-27,29,31H,2,9-11,13,19,21-23H2,1,3-7H3,(H2,38,45)(H,40,48)(H,41,46)/b16-8-,17-12-/t25-,26?,27+,29+,31+/m1/s1
InChIKeyISHQLINSLGTMLL-QGQFBJCESA-N
XLogP3.88
TPSA195.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.94
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 123561567
[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70973515
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
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
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
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433
[(3R,5S)-5-carbamoyl-1-[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1S,2S)-2-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidin-3-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143117421
methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[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 121382163
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-[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
[5-carbamoyl-1-[(2S)-5-[[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enyl]-prop-2-enoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148869045
[(3R,5S)-5-carbamoyl-1-[(2S)-5-[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 2-methylpentanoate
CID 71201026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C)n1c(OC2C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is ISHQLINSLGTMLL-QGQFBJCESA-N. The full InChI is InChI=1S/C37H53N7O8S/c1-8-16-24(2)44-30-20-15-14-18-28(30)39-35(44)51-26-22-31(32(38)45)43(23-26)34(47)29(40-36(48)52-37(3,4)5)19-13-11-9-10-12-17-25-21-27(25)33(46)41-53(49,50)42(6)7/h8,12,14-18,20,25-27,29,31H,2,9-11,13,19,21-23H2,1,3-7H3,(H2,38,45)(H,40,48)(H,41,46)/b16-8-,17-12-/t25-,26?,27+,29+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 755.94 g/mol, XLogP of 3.88, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163658493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).