(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride

C76H93Cl3N10O18S2 — CID 161356587

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.Cl.O=C(Cc1ccccc1)OCl
InChIInChI=1S/C38H45N5O9S.C30H39N5O7S.C8H7ClO2.2ClH/c1-6-25-20-38(25,35(46)42-53(48,49)28-13-14-28)41-32(44)30-19-27(52-33-29-15-12-26(50-5)18-24(29)16-17-39-33)21-43(30)34(45)31(37(2,3)4)40-36(47)51-22-23-10-8-7-9-11-23;1-6-18-15-30(18,28(38)34-43(39,40)21-8-9-21)33-25(36)23-14-20(16-35(23)27(37)24(31)29(2,3)4)42-26-22-10-7-19(41-5)13-17(22)11-12-32-26;9-11-8(10)6-7-4-2-1-3-5-7;;/h6-12,15-18,25,27-28,30-31H,1,13-14,19-22H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);6-7,10-13,18,20-21,23-24H,1,8-9,14-16,31H2,2-5H3,(H,33,36)(H,34,38);1-5H,6H2;2*1H/t25-,27?,30+,31-,38?;18-,20?,23+,24-,30?;;;/m11.../s1
InChIKeyQIBSSTMQHVWQAI-OHFSJNGSSA-N
MW1605.12 g/mol
LogP8.01
Rot. Bonds25

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride (PubChem CID 161356587) has the molecular formula C76H93Cl3N10O18S2 and a molecular weight of 1605.12 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride
PubChem CID161356587
Molecular FormulaC76H93Cl3N10O18S2
Molecular Weight1605.12 g/mol
Exact Mass1602.52
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.Cl.O=C(Cc1ccccc1)OCl
InChIInChI=1S/C38H45N5O9S.C30H39N5O7S.C8H7ClO2.2ClH/c1-6-25-20-38(25,35(46)42-53(48,49)28-13-14-28)41-32(44)30-19-27(52-33-29-15-12-26(50-5)18-24(29)16-17-39-33)21-43(30)34(45)31(37(2,3)4)40-36(47)51-22-23-10-8-7-9-11-23;1-6-18-15-30(18,28(38)34-43(39,40)21-8-9-21)33-25(36)23-14-20(16-35(23)27(37)24(31)29(2,3)4)42-26-22-10-7-19(41-5)13-17(22)11-12-32-26;9-11-8(10)6-7-4-2-1-3-5-7;;/h6-12,15-18,25,27-28,30-31H,1,13-14,19-22H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);6-7,10-13,18,20-21,23-24H,1,8-9,14-16,31H2,2-5H3,(H,33,36)(H,34,38);1-5H,6H2;2*1H/t25-,27?,30+,31-,38?;18-,20?,23+,24-,30?;;;/m11.../s1
InChIKeyQIBSSTMQHVWQAI-OHFSJNGSSA-N
XLogP8.01
TPSA378.65 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.12
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride with MolForge

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Related Compounds

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
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
(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
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
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
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
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
(4-methylphenyl) 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 58593827
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride (CID 161356587) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride is C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.Cl.O=C(Cc1ccccc1)OCl.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride?
The InChIKey is QIBSSTMQHVWQAI-OHFSJNGSSA-N. The full InChI is InChI=1S/C38H45N5O9S.C30H39N5O7S.C8H7ClO2.2ClH/c1-6-25-20-38(25,35(46)42-53(48,49)28-13-14-28)41-32(44)30-19-27(52-33-29-15-12-26(50-5)18-24(29)16-17-39-33)21-43(30)34(45)31(37(2,3)4)40-36(47)51-22-23-10-8-7-9-11-23;1-6-18-15-30(18,28(38)34-43(39,40)21-8-9-21)33-25(36)23-14-20(16-35(23)27(37)24(31)29(2,3)4)42-26-22-10-7-19(41-5)13-17(22)11-12-32-26;9-11-8(10)6-7-4-2-1-3-5-7;;/h6-12,15-18,25,27-28,30-31H,1,13-14,19-22H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);6-7,10-13,18,20-21,23-24H,1,8-9,14-16,31H2,2-5H3,(H,33,36)(H,34,38);1-5H,6H2;2*1H/t25-,27?,30+,31-,38?;18-,20?,23+,24-,30?;;;/m11.../s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride has a molecular weight of 1605.12 g/mol, XLogP of 8.01, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;chloro 2-phenylacetate;dihydrochloride is sourced from PubChem (CID 161356587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).