[(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

C43H65N7O10S — CID 143117421

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)N1CCOCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2CN2CCCCC2)C[C@H]1C(N)=O
InChIInChI=1S/C43H65N7O10S/c1-43(2,3)60-41(54)45-35(17-9-6-4-5-8-15-31-26-34(31)39(52)46-61(56,57)48-22-24-58-25-23-48)40(53)50-28-32(27-36(50)38(44)51)59-42(55)49-21-18-30-14-10-11-16-33(30)37(49)29-47-19-12-7-13-20-47/h8,10-11,14-16,31-32,34-37H,4-7,9,12-13,17-29H2,1-3H3,(H2,44,51)(H,45,54)(H,46,52)/b15-8-/t31-,32-,34+,35+,36+,37?/m1/s1
InChIKeyVJHBFTKJAYRKTK-VQUUTZKFSA-N
MW872.10 g/mol
LogP3.39
Rot. Bonds16

About [(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

[(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 (PubChem CID 143117421) has the molecular formula C43H65N7O10S and a molecular weight of 872.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143117421
Molecular FormulaC43H65N7O10S
Molecular Weight872.10 g/mol
Exact Mass871.45
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)N1CCOCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2CN2CCCCC2)C[C@H]1C(N)=O
InChIInChI=1S/C43H65N7O10S/c1-43(2,3)60-41(54)45-35(17-9-6-4-5-8-15-31-26-34(31)39(52)46-61(56,57)48-22-24-58-25-23-48)40(53)50-28-32(27-36(50)38(44)51)59-42(55)49-21-18-30-14-10-11-16-33(30)37(49)29-47-19-12-7-13-20-47/h8,10-11,14-16,31-32,34-37H,4-7,9,12-13,17-29H2,1-3H3,(H2,44,51)(H,45,54)(H,46,52)/b15-8-/t31-,32-,34+,35+,36+,37?/m1/s1
InChIKeyVJHBFTKJAYRKTK-VQUUTZKFSA-N
XLogP3.39
TPSA210.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
[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)-1-[(Z,2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 88956798
[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143402675
[(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
[(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
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
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
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
CID 163881354
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
[(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91032589

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)N1CCOCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2CN2CCCCC2)C[C@H]1C(N)=O.
What is the InChIKey of [(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?
The InChIKey is VJHBFTKJAYRKTK-VQUUTZKFSA-N. The full InChI is InChI=1S/C43H65N7O10S/c1-43(2,3)60-41(54)45-35(17-9-6-4-5-8-15-31-26-34(31)39(52)46-61(56,57)48-22-24-58-25-23-48)40(53)50-28-32(27-36(50)38(44)51)59-42(55)49-21-18-30-14-10-11-16-33(30)37(49)29-47-19-12-7-13-20-47/h8,10-11,14-16,31-32,34-37H,4-7,9,12-13,17-29H2,1-3H3,(H2,44,51)(H,45,54)(H,46,52)/b15-8-/t31-,32-,34+,35+,36+,37?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 872.10 g/mol, XLogP of 3.39, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143117421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).