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

C36H46N6O9S — CID 89121837

About 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

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 (PubChem CID 89121837) has the molecular formula C36H46N6O9S and a molecular weight of 738.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89121837
• Molecular Formula: C36H46N6O9S
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.30
• IUPAC Name: 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
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@H](CNC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H46N6O9S/c1-7-23-18-36(23,33(46)41-52(48,49)25-12-13-25)40-30(44)28-17-24(50-31-26-11-9-8-10-22(26)14-15-37-31)20-42(28)32(45)27(19-38-29(43)16-21(2)3)39-34(47)51-35(4,5)6/h7-11,14-16,23-25,27-28H,1,12-13,17-20H2,2-6H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/t23-,24-,27+,28+,36-/m1/s1
• InChIKey: NSJMDFUJOVLCMX-UNBLYNLNSA-N
• XLogP: 2.23
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@H](CNC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 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?

The InChIKey is NSJMDFUJOVLCMX-UNBLYNLNSA-N. The full InChI is InChI=1S/C36H46N6O9S/c1-7-23-18-36(23,33(46)41-52(48,49)25-12-13-25)40-30(44)28-17-24(50-31-26-11-9-8-10-22(26)14-15-37-31)20-42(28)32(45)27(19-38-29(43)16-21(2)3)39-34(47)51-35(4,5)6/h7-11,14-16,23-25,27-28H,1,12-13,17-20H2,2-6H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/t23-,24-,27+,28+,36-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 738.86 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89121837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).