tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H49N5O9S — CID 91564974

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC[C@@H]1C[C@@H](Oc2nc3c(c4ccccc24)OCOC3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O9S/c1-8-21-16-36(21,32(43)40-51(45,46)24-13-14-24)37-17-22-15-23(18-41(22)31(42)29(34(2,3)4)39-33(44)50-35(5,6)7)49-30-26-12-10-9-11-25(26)28-27(38-30)19-47-20-48-28/h8-12,21-24,29,37H,1,13-20H2,2-7H3,(H,39,44)(H,40,43)/t21?,22-,23+,29+,36+/m0/s1
InChIKeyHZCUZAQKWBHWIZ-ZWQCROLISA-N
MW727.88 g/mol
LogP3.53
Rot. Bonds11

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91564974) has the molecular formula C36H49N5O9S and a molecular weight of 727.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID91564974
Molecular FormulaC36H49N5O9S
Molecular Weight727.88 g/mol
Exact Mass727.33
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC[C@@H]1C[C@@H](Oc2nc3c(c4ccccc24)OCOC3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O9S/c1-8-21-16-36(21,32(43)40-51(45,46)24-13-14-24)37-17-22-15-23(18-41(22)31(42)29(34(2,3)4)39-33(44)50-35(5,6)7)49-30-26-12-10-9-11-25(26)28-27(38-30)19-47-20-48-28/h8-12,21-24,29,37H,1,13-20H2,2-7H3,(H,39,44)(H,40,43)/t21?,22-,23+,29+,36+/m0/s1
InChIKeyHZCUZAQKWBHWIZ-ZWQCROLISA-N
XLogP3.53
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]amino]methyl]-4-(2,3-dihydrofuro[3,2-c]isoquinolin-5-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58594015
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 N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595647
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595557
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 147357439
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,2-dihydrofuro[3,2-f]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593831
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
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24984307
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-[(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
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91564974) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC[C@@H]1C[C@@H](Oc2nc3c(c4ccccc24)OCOC3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HZCUZAQKWBHWIZ-ZWQCROLISA-N. The full InChI is InChI=1S/C36H49N5O9S/c1-8-21-16-36(21,32(43)40-51(45,46)24-13-14-24)37-17-22-15-23(18-41(22)31(42)29(34(2,3)4)39-33(44)50-35(5,6)7)49-30-26-12-10-9-11-25(26)28-27(38-30)19-47-20-48-28/h8-12,21-24,29,37H,1,13-20H2,2-7H3,(H,39,44)(H,40,43)/t21?,22-,23+,29+,36+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 727.88 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]methyl]-4-(4H-[1,3]dioxino[5,4-c]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91564974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).