cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium

C25H35N2O4+ — CID 7296135

About cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium

cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium (PubChem CID 7296135) has the molecular formula C25H35N2O4+ and a molecular weight of 427.57 g/mol. Its IUPAC name is cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
• PubChem CID: 7296135
• Molecular Formula: C25H35N2O4+
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.26
• IUPAC Name: cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
• SMILES: CCOC(=O)[C@@H](C)[NH+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC1CC1
• InChI: InChI=1S/C25H34N2O4/c1-4-30-25(29)20(3)27(16-22-11-12-22)18-24(28)26(17-23-13-10-19(2)31-23)15-14-21-8-6-5-7-9-21/h5-10,13,20,22H,4,11-12,14-18H2,1-3H3/p+1/t20-/m1/s1
• InChIKey: PAEMPLDCUKHUBY-HXUWFJFHSA-O
• XLogP: 2.41
• TPSA: 64.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?

The IUPAC name of cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium (CID 7296135) is cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium.

What is the SMILES notation for cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?

The canonical SMILES for cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium is CCOC(=O)[C@@H](C)[NH+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC1CC1.

What is the InChIKey of cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?

The InChIKey is PAEMPLDCUKHUBY-HXUWFJFHSA-O. The full InChI is InChI=1S/C25H34N2O4/c1-4-30-25(29)20(3)27(16-22-11-12-22)18-24(28)26(17-23-13-10-19(2)31-23)15-14-21-8-6-5-7-9-21/h5-10,13,20,22H,4,11-12,14-18H2,1-3H3/p+1/t20-/m1/s1.

What are the key properties of cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?

cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium has a molecular weight of 427.57 g/mol, XLogP of 2.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl-[(2R)-1-ethoxy-1-oxopropan-2-yl]-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).