tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C37H49F2N5O10S — CID 25214175

IUPACtert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C37H49F2N5O10S/c1-6-23-19-37(23,33(47)43-55(49,50)54-24-7-8-24)42-30(45)28-18-26(52-31-27-10-9-25(51-5)17-22(27)13-16-40-31)20-44(28)32(46)29(41-34(48)53-35(2,3)4)21-11-14-36(38,39)15-12-21/h9-10,13,16-17,21,23-24,26,28-29H,6-8,11-12,14-15,18-20H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26-,28+,29-,37-/m1/s1
InChIKeyKFEDXIWFLAYEQV-IRNUXNFASA-N
MW793.89 g/mol
LogP4.14
Rot. Bonds13

About tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 25214175) has the molecular formula C37H49F2N5O10S and a molecular weight of 793.89 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
PubChem CID25214175
Molecular FormulaC37H49F2N5O10S
Molecular Weight793.89 g/mol
Exact Mass793.32
IUPAC Nametert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C37H49F2N5O10S/c1-6-23-19-37(23,33(47)43-55(49,50)54-24-7-8-24)42-30(45)28-18-26(52-31-27-10-9-25(51-5)17-22(27)13-16-40-31)20-44(28)32(46)29(41-34(48)53-35(2,3)4)21-11-14-36(38,39)15-12-21/h9-10,13,16-17,21,23-24,26,28-29H,6-8,11-12,14-15,18-20H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26-,28+,29-,37-/m1/s1
InChIKeyKFEDXIWFLAYEQV-IRNUXNFASA-N
XLogP4.14
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.89
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 25214175) is tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)NS(=O)(=O)OC1CC1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is KFEDXIWFLAYEQV-IRNUXNFASA-N. The full InChI is InChI=1S/C37H49F2N5O10S/c1-6-23-19-37(23,33(47)43-55(49,50)54-24-7-8-24)42-30(45)28-18-26(52-31-27-10-9-25(51-5)17-22(27)13-16-40-31)20-44(28)32(46)29(41-34(48)53-35(2,3)4)21-11-14-36(38,39)15-12-21/h9-10,13,16-17,21,23-24,26,28-29H,6-8,11-12,14-15,18-20H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26-,28+,29-,37-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 793.89 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 25214175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).