tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C28H33N5O4 — CID 54572064

About tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 54572064) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 54572064
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1)c1ccccc1
• InChI: InChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)32-23(19-8-5-4-6-9-19)26(35)33-15-7-10-22(33)25(34)31-17-18-11-12-21-20(16-18)13-14-30-24(21)29/h4-6,8-9,11-14,16,22-23H,7,10,15,17H2,1-3H3,(H2,29,30)(H,31,34)(H,32,36)/t22-,23+/m0/s1
• InChIKey: ZXZKBQKSDQKFBT-XZOQPEGZSA-N
• XLogP: 3.69
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 54572064) is tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ZXZKBQKSDQKFBT-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)32-23(19-8-5-4-6-9-19)26(35)33-15-7-10-22(33)25(34)31-17-18-11-12-21-20(16-18)13-14-30-24(21)29/h4-6,8-9,11-14,16,22-23H,7,10,15,17H2,1-3H3,(H2,29,30)(H,31,34)(H,32,36)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 54572064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).