tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H51N5O10S — CID 143056234

About tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143056234) has the molecular formula C38H51N5O10S and a molecular weight of 769.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143056234
• Molecular Formula: C38H51N5O10S
• Molecular Weight: 769.92 g/mol
• Exact Mass: 769.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC)CC1
• InChI: InChI=1S/C38H51N5O10S/c1-9-22-20-38(22,33(46)42-54(48,49)37(10-2)14-15-37)41-30(44)26-19-23(21-43(26)32(45)29(35(3,4)5)40-34(47)53-36(6,7)8)52-31-25-11-12-27-28(51-18-17-50-27)24(25)13-16-39-31/h9,11-13,16,22-23,26,29H,1,10,14-15,17-21H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23?,26+,29-,38-/m1/s1
• InChIKey: UJEQDNBABPLCJN-NVLLELSFSA-N
• XLogP: 3.74
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143056234) is tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3c4c(ccc23)OCCO4)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC)CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UJEQDNBABPLCJN-NVLLELSFSA-N. The full InChI is InChI=1S/C38H51N5O10S/c1-9-22-20-38(22,33(46)42-54(48,49)37(10-2)14-15-37)41-30(44)26-19-23(21-43(26)32(45)29(35(3,4)5)40-34(47)53-36(6,7)8)52-31-25-11-12-27-28(51-18-17-50-27)24(25)13-16-39-31/h9,11-13,16,22-23,26,29H,1,10,14-15,17-21H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23?,26+,29-,38-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 769.92 g/mol, XLogP of 3.74, 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)-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143056234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).