tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

C38H53N5O10S — CID 123741234

About tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (PubChem CID 123741234) has the molecular formula C38H53N5O10S and a molecular weight of 771.93 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• PubChem CID: 123741234
• Molecular Formula: C38H53N5O10S
• Molecular Weight: 771.93 g/mol
• Exact Mass: 771.35
• IUPAC Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• SMILES: CCCC(C)(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H53N5O10S/c1-9-17-38(7,35(47)42-54(49,50)28-12-13-28)41-32(45)31-21-27(52-33-29-14-11-26(51-8)20-24(29)16-18-39-33)22-43(31)34(46)30(15-10-25(44)19-23(2)3)40-36(48)53-37(4,5)6/h11,14,16,18-20,27-28,30-31H,9-10,12-13,15,17,21-22H2,1-8H3,(H,40,48)(H,41,45)(H,42,47)
• InChIKey: KHHRJYUOMFSQDA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 199.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.93
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (CID 123741234) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is CCCC(C)(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(CCC(=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-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The InChIKey is KHHRJYUOMFSQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O10S/c1-9-17-38(7,35(47)42-54(49,50)28-12-13-28)41-32(45)31-21-27(52-33-29-14-11-26(51-8)20-24(29)16-18-39-33)22-43(31)34(46)30(15-10-25(44)19-23(2)3)40-36(48)53-37(4,5)6/h11,14,16,18-20,27-28,30-31H,9-10,12-13,15,17,21-22H2,1-8H3,(H,40,48)(H,41,45)(H,42,47).

What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate has a molecular weight of 771.93 g/mol, XLogP of 4.08, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 123741234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).