[2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate

C32H38F3N8O5+ — CID 149103832

About [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate

[2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate (PubChem CID 149103832) has the molecular formula C32H38F3N8O5+ and a molecular weight of 671.70 g/mol. Its IUPAC name is [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate.

Molecular Properties

• Compound Name: [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate
• PubChem CID: 149103832
• Molecular Formula: C32H38F3N8O5+
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.29
• IUPAC Name: [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate
• SMILES: CC(OC(=O)N(C)c1ccccc1COC(=O)[C@@H](N)CCCN)[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1
• InChI: InChI=1S/C32H38F3N8O5/c1-20(29-26(35)14-38-17-39-29)32(46,24-11-10-23(33)13-25(24)34)16-43-19-42(18-40-43)21(2)48-31(45)41(3)28-9-5-4-7-22(28)15-47-30(44)27(37)8-6-12-36/h4-5,7,9-11,13-14,17-21,27,46H,6,8,12,15-16,36-37H2,1-3H3/q+1/t20-,21?,27-,32+/m0/s1
• InChIKey: QVGJODUSNRMZCT-GMBPIDKRSA-N
• XLogP: 2.97
• TPSA: 175.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate?

The IUPAC name of [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate (CID 149103832) is [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate.

What is the SMILES notation for [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate?

The canonical SMILES for [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate is CC(OC(=O)N(C)c1ccccc1COC(=O)[C@@H](N)CCCN)[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1.

What is the InChIKey of [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate?

The InChIKey is QVGJODUSNRMZCT-GMBPIDKRSA-N. The full InChI is InChI=1S/C32H38F3N8O5/c1-20(29-26(35)14-38-17-39-29)32(46,24-11-10-23(33)13-25(24)34)16-43-19-42(18-40-43)21(2)48-31(45)41(3)28-9-5-4-7-22(28)15-47-30(44)27(37)8-6-12-36/h4-5,7,9-11,13-14,17-21,27,46H,6,8,12,15-16,36-37H2,1-3H3/q+1/t20-,21?,27-,32+/m0/s1.

What are the key properties of [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate?

[2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate has a molecular weight of 671.70 g/mol, XLogP of 2.97, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 149103832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).