[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C22H29N4O2+ — CID 9248540

About [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 9248540) has the molecular formula C22H29N4O2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

• Compound Name: [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
• PubChem CID: 9248540
• Molecular Formula: C22H29N4O2+
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.23
• IUPAC Name: [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
• SMILES: Cc1c(C#N)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2)n(C[C@H]2CCCO2)c1C
• InChI: InChI=1S/C22H28N4O2/c1-15-17(3)26(14-19-10-7-11-28-19)22(20(15)12-23)25-21(27)13-24-16(2)18-8-5-4-6-9-18/h4-6,8-9,16,19,24H,7,10-11,13-14H2,1-3H3,(H,25,27)/p+1/t16-,19+/m0/s1
• InChIKey: RRDAJUBEDZGLKI-QFBILLFUSA-O
• XLogP: 2.42
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 9248540) is [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

What is the SMILES notation for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The canonical SMILES for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is Cc1c(C#N)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2)n(C[C@H]2CCCO2)c1C.

What is the InChIKey of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The InChIKey is RRDAJUBEDZGLKI-QFBILLFUSA-O. The full InChI is InChI=1S/C22H28N4O2/c1-15-17(3)26(14-19-10-7-11-28-19)22(20(15)12-23)25-21(27)13-24-16(2)18-8-5-4-6-9-18/h4-6,8-9,16,19,24H,7,10-11,13-14H2,1-3H3,(H,25,27)/p+1/t16-,19+/m0/s1.

What are the key properties of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 381.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 9248540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).