(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

C35H42N6O10S2 — CID 163540785

IUPAC(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCCCCN(CCC(=O)N1CC(Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C35H42N6O10S2/c1-3-4-18-39(53(49,50)30-12-8-7-11-28(30)41(45)46)19-16-31(42)40-22-25(51-33-27-10-6-5-9-24(27)15-17-36-33)20-29(40)32(43)37-35(21-23(35)2)34(44)38-52(47,48)26-13-14-26/h5-12,15,17,23,25-26,29H,3-4,13-14,16,18-22H2,1-2H3,(H,37,43)(H,38,44)/t23-,25?,29+,35-/m1/s1
InChIKeyFAXKQONKQZRYIU-FWWCDIHNSA-N
MW770.89 g/mol
LogP2.88
Rot. Bonds16

About (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (PubChem CID 163540785) has the molecular formula C35H42N6O10S2 and a molecular weight of 770.89 g/mol. Its IUPAC name is (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
PubChem CID163540785
Molecular FormulaC35H42N6O10S2
Molecular Weight770.89 g/mol
Exact Mass770.24
IUPAC Name(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCCCCN(CCC(=O)N1CC(Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C35H42N6O10S2/c1-3-4-18-39(53(49,50)30-12-8-7-11-28(30)41(45)46)19-16-31(42)40-22-25(51-33-27-10-6-5-9-24(27)15-17-36-33)20-29(40)32(43)37-35(21-23(35)2)34(44)38-52(47,48)26-13-14-26/h5-12,15,17,23,25-26,29H,3-4,13-14,16,18-22H2,1-2H3,(H,37,43)(H,38,44)/t23-,25?,29+,35-/m1/s1
InChIKeyFAXKQONKQZRYIU-FWWCDIHNSA-N
XLogP2.88
TPSA215.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 70642771
2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 68751200
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
(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 143898052
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 71033168
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-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477
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-[(2S)-6-cyclobutylidene-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohexan-2-yl]carbamate
CID 58001566
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178886
(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-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-(3-methylbut-2-enoylamino)-1-oxopropan-2-yl]carbamate
CID 89121837

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (CID 163540785) is (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is CCCCN(CCC(=O)N1CC(Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The InChIKey is FAXKQONKQZRYIU-FWWCDIHNSA-N. The full InChI is InChI=1S/C35H42N6O10S2/c1-3-4-18-39(53(49,50)30-12-8-7-11-28(30)41(45)46)19-16-31(42)40-22-25(51-33-27-10-6-5-9-24(27)15-17-36-33)20-29(40)32(43)37-35(21-23(35)2)34(44)38-52(47,48)26-13-14-26/h5-12,15,17,23,25-26,29H,3-4,13-14,16,18-22H2,1-2H3,(H,37,43)(H,38,44)/t23-,25?,29+,35-/m1/s1.
What are the key properties of (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide has a molecular weight of 770.89 g/mol, XLogP of 2.88, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163540785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).