tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C39H57N5O8S — CID 71033168

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1
InChIInChI=1S/C39H57N5O8S/c1-7-10-15-27-24-39(27,35(47)43-53(49,50)38(19-9-3)20-21-38)42-32(45)31-23-28(51-33-29-16-13-12-14-26(29)18-22-40-33)25-44(31)34(46)30(17-11-8-2)41-36(48)52-37(4,5)6/h12-14,16,18,22,27-28,30-31H,7-11,15,17,19-21,23-25H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t27-,28-,30+,31+,39-/m1/s1
InChIKeyQMBDMCVFXYJXJW-FYUNHIESSA-N
MW755.98 g/mol
LogP5.51
Rot. Bonds17

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 71033168) has the molecular formula C39H57N5O8S and a molecular weight of 755.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID71033168
Molecular FormulaC39H57N5O8S
Molecular Weight755.98 g/mol
Exact Mass755.39
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1
InChIInChI=1S/C39H57N5O8S/c1-7-10-15-27-24-39(27,35(47)43-53(49,50)38(19-9-3)20-21-38)42-32(45)31-23-28(51-33-29-16-13-12-14-26(29)18-22-40-33)25-44(31)34(46)30(17-11-8-2)41-36(48)52-37(4,5)6/h12-14,16,18,22,27-28,30-31H,7-11,15,17,19-21,23-25H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t27-,28-,30+,31+,39-/m1/s1
InChIKeyQMBDMCVFXYJXJW-FYUNHIESSA-N
XLogP5.51
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477
bis(tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);1-propylcyclopropane-1-sulfonamide;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 159693476
tert-butyl N-[(2S)-6-cyclobutylidene-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohexan-2-yl]carbamate
CID 58001566
2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11491248
[1-[2-[[2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 160738174
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-(3-methylbut-2-enoylamino)-1-oxopropan-2-yl]carbamate
CID 89121837
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178886
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-isoquinolin-1-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 162169911
tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773719
tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143056234
tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 58798594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 71033168) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is CCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CCC)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is QMBDMCVFXYJXJW-FYUNHIESSA-N. The full InChI is InChI=1S/C39H57N5O8S/c1-7-10-15-27-24-39(27,35(47)43-53(49,50)38(19-9-3)20-21-38)42-32(45)31-23-28(51-33-29-16-13-12-14-26(29)18-22-40-33)25-44(31)34(46)30(17-11-8-2)41-36(48)52-37(4,5)6/h12-14,16,18,22,27-28,30-31H,7-11,15,17,19-21,23-25H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t27-,28-,30+,31+,39-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 755.98 g/mol, XLogP of 5.51, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71033168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).