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

C37H47N5O9S — CID 130178886

About 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

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 (PubChem CID 130178886) has the molecular formula C37H47N5O9S and a molecular weight of 737.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130178886
• Molecular Formula: C37H47N5O9S
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.31
• IUPAC Name: 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
• SMILES: C=C1CC(NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C)(C(=O)NS(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C37H47N5O9S/c1-22(2)17-25(43)11-14-29(39-35(47)51-36(4,5)6)33(45)42-21-26(50-32-28-10-8-7-9-24(28)15-16-38-32)18-30(42)31(44)40-37(19-23(3)20-37)34(46)41-52(48,49)27-12-13-27/h7-10,15-17,26-27,29-30H,3,11-14,18-21H2,1-2,4-6H3,(H,39,47)(H,40,44)(H,41,46)/t26-,29+,30+/m1/s1
• InChIKey: NHSUHDJGDOHWFZ-POLDFPFKSA-N
• XLogP: 3.61
• TPSA: 190.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
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-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C1CC(NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C)(C(=O)NS(=O)(=O)C2CC2)C1.

What is the InChIKey of 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?

The InChIKey is NHSUHDJGDOHWFZ-POLDFPFKSA-N. The full InChI is InChI=1S/C37H47N5O9S/c1-22(2)17-25(43)11-14-29(39-35(47)51-36(4,5)6)33(45)42-21-26(50-32-28-10-8-7-9-24(28)15-16-38-32)18-30(42)31(44)40-37(19-23(3)20-37)34(46)41-52(48,49)27-12-13-27/h7-10,15-17,26-27,29-30H,3,11-14,18-21H2,1-2,4-6H3,(H,39,47)(H,40,44)(H,41,46)/t26-,29+,30+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 737.88 g/mol, XLogP of 3.61, 13 rotatable bonds, 3 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-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 130178886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).