tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C28H33ClN4O7S — CID 163935025

IUPACtert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nc(Cl)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H33ClN4O7S/c1-5-17-14-28(17,25(35)32-41(37,38)19-10-11-19)31-23(34)21-13-18(15-33(21)26(36)40-27(2,3)4)39-24-20-9-7-6-8-16(20)12-22(29)30-24/h5-9,12,17-19,21H,1,10-11,13-15H2,2-4H3,(H,31,34)(H,32,35)/t17-,18?,21+,28-/m1/s1
InChIKeyRLYYTIUVYCDHNP-KVIKXTEFSA-N
MW605.11 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163935025) has the molecular formula C28H33ClN4O7S and a molecular weight of 605.11 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID163935025
Molecular FormulaC28H33ClN4O7S
Molecular Weight605.11 g/mol
Exact Mass604.18
IUPAC Nametert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nc(Cl)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H33ClN4O7S/c1-5-17-14-28(17,25(35)32-41(37,38)19-10-11-19)31-23(34)21-13-18(15-33(21)26(36)40-27(2,3)4)39-24-20-9-7-6-8-16(20)12-22(29)30-24/h5-9,12,17-19,21H,1,10-11,13-15H2,2-4H3,(H,31,34)(H,32,35)/t17-,18?,21+,28-/m1/s1
InChIKeyRLYYTIUVYCDHNP-KVIKXTEFSA-N
XLogP3.31
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.11
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58593867
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
CID 58683462
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 163935025) is tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nc(Cl)cc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RLYYTIUVYCDHNP-KVIKXTEFSA-N. The full InChI is InChI=1S/C28H33ClN4O7S/c1-5-17-14-28(17,25(35)32-41(37,38)19-10-11-19)31-23(34)21-13-18(15-33(21)26(36)40-27(2,3)4)39-24-20-9-7-6-8-16(20)12-22(29)30-24/h5-9,12,17-19,21H,1,10-11,13-15H2,2-4H3,(H,31,34)(H,32,35)/t17-,18?,21+,28-/m1/s1.
What are the key properties of tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 605.11 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163935025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).