ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate

C28H39N5O4 — CID 22969245

About ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate

ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate (PubChem CID 22969245) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
• PubChem CID: 22969245
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
• SMILES: CCOC(=O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
• InChI: InChI=1S/C28H39N5O4/c1-2-37-25(34)18-31-23(16-19-7-4-3-5-8-19)28(36)33-14-6-9-24(33)27(35)32-17-20-10-11-22-21(15-20)12-13-30-26(22)29/h10-13,15,19,23-24,31H,2-9,14,16-18H2,1H3,(H2,29,30)(H,32,35)/t23-,24+/m1/s1
• InChIKey: JYZCGJLYHRPWCK-RPWUZVMVSA-N
• XLogP: 2.92
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?

The IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate (CID 22969245) is ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate is CCOC(=O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1.

What is the InChIKey of ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?

The InChIKey is JYZCGJLYHRPWCK-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-2-37-25(34)18-31-23(16-19-7-4-3-5-8-19)28(36)33-14-6-9-24(33)27(35)32-17-20-10-11-22-21(15-20)12-13-30-26(22)29/h10-13,15,19,23-24,31H,2-9,14,16-18H2,1H3,(H2,29,30)(H,32,35)/t23-,24+/m1/s1.

What are the key properties of ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?

ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate has a molecular weight of 509.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 22969245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).