(2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid

C43H52F2N9O8S+ — CID 137471327

About (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid

(2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid (PubChem CID 137471327) has the molecular formula C43H52F2N9O8S+ and a molecular weight of 893.01 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid
• PubChem CID: 137471327
• Molecular Formula: C43H52F2N9O8S+
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.36
• IUPAC Name: (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)SC[C@H](N)C(=O)O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C43H51F2N9O8S/c1-4-39(28(2)55)54-41(58)53(26-48-54)34-8-6-32(7-9-34)49-15-17-50(18-16-49)33-10-12-35(13-11-33)60-21-30-20-43(61-22-30,36-14-5-31(44)19-37(36)45)24-52-27-51(25-47-52)29(3)62-42(59)63-23-38(46)40(56)57/h5-14,19,25-30,38-39,55H,4,15-18,20-24,46H2,1-3H3/p+1/t28-,29?,30+,38-,39-,43-/m0/s1
• InChIKey: ULFVGVZCRPLREA-GGOWHBLFSA-O
• XLogP: 4.27
• TPSA: 196.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid (CID 137471327) is (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)SC[C@H](N)C(=O)O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid?

The InChIKey is ULFVGVZCRPLREA-GGOWHBLFSA-O. The full InChI is InChI=1S/C43H51F2N9O8S/c1-4-39(28(2)55)54-41(58)53(26-48-54)34-8-6-32(7-9-34)49-15-17-50(18-16-49)33-10-12-35(13-11-33)60-21-30-20-43(61-22-30,36-14-5-31(44)19-37(36)45)24-52-27-51(25-47-52)29(3)62-42(59)63-23-38(46)40(56)57/h5-14,19,25-30,38-39,55H,4,15-18,20-24,46H2,1-3H3/p+1/t28-,29?,30+,38-,39-,43-/m0/s1.

What are the key properties of (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid?

(2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid has a molecular weight of 893.01 g/mol, XLogP of 4.27, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylsulfanyl]propanoic acid is sourced from PubChem (CID 137471327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).