[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen

C43H65N5O10S — CID 144609625

IUPAC[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen
SMILESCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OCCOC)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2C[C@H]2C1)[C@H](C)CC(C)C)C(=O)NS(=O)(=O)C1CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C43H59N5O10S.3H2/c1-6-7-10-29-22-43(29,41(51)47-59(53,54)32-13-14-32)46-38(49)35-21-31(57-39-34-12-9-8-11-33(34)36(23-44-39)56-16-15-55-5)24-48(35)40(50)37(26(4)17-25(2)3)45-42(52)58-30-19-27-18-28(27)20-30;;;/h7-12,23,25-32,35,37H,6,13-22,24H2,1-5H3,(H,45,52)(H,46,49)(H,47,51);3*1H/b10-7-;;;/t26-,27+,28?,29-,30?,31-,35+,37+,43-;;;/m1.../s1
InChIKeyFAHOYKXLDNLUTO-UIAGVXLESA-N
MW844.08 g/mol
LogP5.37
Rot. Bonds19

About [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen

[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen (PubChem CID 144609625) has the molecular formula C43H65N5O10S and a molecular weight of 844.08 g/mol. Its IUPAC name is [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen
PubChem CID144609625
Molecular FormulaC43H65N5O10S
Molecular Weight844.08 g/mol
Exact Mass843.45
IUPAC Name[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen
SMILESCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OCCOC)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2C[C@H]2C1)[C@H](C)CC(C)C)C(=O)NS(=O)(=O)C1CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C43H59N5O10S.3H2/c1-6-7-10-29-22-43(29,41(51)47-59(53,54)32-13-14-32)46-38(49)35-21-31(57-39-34-12-9-8-11-33(34)36(23-44-39)56-16-15-55-5)24-48(35)40(50)37(26(4)17-25(2)3)45-42(52)58-30-19-27-18-28(27)20-30;;;/h7-12,23,25-32,35,37H,6,13-22,24H2,1-5H3,(H,45,52)(H,46,49)(H,47,51);3*1H/b10-7-;;;/t26-,27+,28?,29-,30?,31-,35+,37+,43-;;;/m1.../s1
InChIKeyFAHOYKXLDNLUTO-UIAGVXLESA-N
XLogP5.37
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.08
LogP ≤ 55.37
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 [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25010506
phenyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082466
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide
CID 123510914
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
CID 58683462
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 N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 6321188
2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595232
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 68613134
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen?
The IUPAC name of [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen (CID 144609625) is [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen is CC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OCCOC)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2C[C@H]2C1)[C@H](C)CC(C)C)C(=O)NS(=O)(=O)C1CC1.[H][H].[H][H].[H][H].
What is the InChIKey of [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen?
The InChIKey is FAHOYKXLDNLUTO-UIAGVXLESA-N. The full InChI is InChI=1S/C43H59N5O10S.3H2/c1-6-7-10-29-22-43(29,41(51)47-59(53,54)32-13-14-32)46-38(49)35-21-31(57-39-34-12-9-8-11-33(34)36(23-44-39)56-16-15-55-5)24-48(35)40(50)37(26(4)17-25(2)3)45-42(52)58-30-19-27-18-28(27)20-30;;;/h7-12,23,25-32,35,37H,6,13-22,24H2,1-5H3,(H,45,52)(H,46,49)(H,47,51);3*1H/b10-7-;;;/t26-,27+,28?,29-,30?,31-,35+,37+,43-;;;/m1.../s1.
What are the key properties of [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen?
[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen has a molecular weight of 844.08 g/mol, XLogP of 5.37, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 144609625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).