[(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

C29H37N5O9S — CID 70863719

IUPAC[(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4)N(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C29H37N5O9S/c1-28(2,3)22(31-27(38)39)25(36)34-15-18(43-24-20-8-5-17(42-4)13-16(20)9-12-30-24)14-21(34)23(35)32-29(10-11-29)26(37)33-44(40,41)19-6-7-19/h5,8-9,12-13,18-19,21-22,31H,6-7,10-11,14-15H2,1-4H3,(H,32,35)(H,33,37)(H,38,39)/t18-,21+,22-/m1/s1
InChIKeyCDUXRLAGZIBFCV-BVYCBKJFSA-N
MW631.71 g/mol
LogP1.53
Rot. Bonds10

About [(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

[(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 (PubChem CID 70863719) has the molecular formula C29H37N5O9S and a molecular weight of 631.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70863719
Molecular FormulaC29H37N5O9S
Molecular Weight631.71 g/mol
Exact Mass631.23
IUPAC Name[(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4)N(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C29H37N5O9S/c1-28(2,3)22(31-27(38)39)25(36)34-15-18(43-24-20-8-5-17(42-4)13-16(20)9-12-30-24)14-21(34)23(35)32-29(10-11-29)26(37)33-44(40,41)19-6-7-19/h5,8-9,12-13,18-19,21-22,31H,6-7,10-11,14-15H2,1-4H3,(H,32,35)(H,33,37)(H,38,39)/t18-,21+,22-/m1/s1
InChIKeyCDUXRLAGZIBFCV-BVYCBKJFSA-N
XLogP1.53
TPSA193.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

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
2-phenylpropan-2-yl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593834
(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
[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
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423495
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
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
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 23595496
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 135765467
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-(6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163464405

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4)N(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C3)nccc2c1.
What is the InChIKey of [(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?
The InChIKey is CDUXRLAGZIBFCV-BVYCBKJFSA-N. The full InChI is InChI=1S/C29H37N5O9S/c1-28(2,3)22(31-27(38)39)25(36)34-15-18(43-24-20-8-5-17(42-4)13-16(20)9-12-30-24)14-21(34)23(35)32-29(10-11-29)26(37)33-44(40,41)19-6-7-19/h5,8-9,12-13,18-19,21-22,31H,6-7,10-11,14-15H2,1-4H3,(H,32,35)(H,33,37)(H,38,39)/t18-,21+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 631.71 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).