(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H51N5O10S — CID 89165102

IUPAC(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(CNC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1(C)CC1)C(C)(C)C)CC(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C36H51N5O10S/c1-8-22(17-28(42)40-52(46,47)51-36(6)14-15-36)20-38-30(43)27-19-25(49-31-26-10-9-24(48-7)18-23(26)11-16-37-31)21-41(27)32(44)29(34(2,3)4)39-33(45)50-35(5)12-13-35/h9-11,16,18,22,25,27,29H,8,12-15,17,19-21H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t22?,25?,27-,29+/m0/s1
InChIKeyYSMVHUIFYSORDU-MOUCWFGPSA-N
MW745.90 g/mol
LogP3.75
Rot. Bonds15

About (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89165102) has the molecular formula C36H51N5O10S and a molecular weight of 745.90 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID89165102
Molecular FormulaC36H51N5O10S
Molecular Weight745.90 g/mol
Exact Mass745.34
IUPAC Name(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(CNC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1(C)CC1)C(C)(C)C)CC(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C36H51N5O10S/c1-8-22(17-28(42)40-52(46,47)51-36(6)14-15-36)20-38-30(43)27-19-25(49-31-26-10-9-24(48-7)18-23(26)11-16-37-31)21-41(27)32(44)29(34(2,3)4)39-33(45)50-35(5)12-13-35/h9-11,16,18,22,25,27,29H,8,12-15,17,19-21H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t22?,25?,27-,29+/m0/s1
InChIKeyYSMVHUIFYSORDU-MOUCWFGPSA-N
XLogP3.75
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25212742
(1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89165059
(1-methylcyclopentyl) N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595217
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158273927
[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 70863719
1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 68799582
[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride
CID 160838648
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163666429
3,3-dimethyl-2,8-dioxa-5-azoniaspiro[4.5]decan-1-one;(1-methylcyclopropyl) sulfamate;(2-methyl-1-morpholin-4-ylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride
CID 158444713
[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 (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157178000
tert-butyl 2-[[2-ethyl-1-[(1-ethylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 76605131

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89165102) is (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(CNC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1(C)CC1)C(C)(C)C)CC(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YSMVHUIFYSORDU-MOUCWFGPSA-N. The full InChI is InChI=1S/C36H51N5O10S/c1-8-22(17-28(42)40-52(46,47)51-36(6)14-15-36)20-38-30(43)27-19-25(49-31-26-10-9-24(48-7)18-23(26)11-16-37-31)21-41(27)32(44)29(34(2,3)4)39-33(45)50-35(5)12-13-35/h9-11,16,18,22,25,27,29H,8,12-15,17,19-21H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t22?,25?,27-,29+/m0/s1.
What are the key properties of (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
(1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.90 g/mol, XLogP of 3.75, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[(2S)-1-[(2S)-2-[[2-ethyl-4-[(1-methylcyclopropyl)oxysulfonylamino]-4-oxobutyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89165102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).