(2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid

C51H60F2N11O10+ — CID 137471270

About (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid (PubChem CID 137471270) has the molecular formula C51H60F2N11O10+ and a molecular weight of 1025.10 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid
• PubChem CID: 137471270
• Molecular Formula: C51H60F2N11O10+
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.45
• IUPAC Name: (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)N(C)c7ncccc7COC(=O)C[C@H](N)C(=O)O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C51H59F2N11O10/c1-5-45(33(2)65)64-49(69)63(31-57-64)40-11-9-38(10-12-40)59-19-21-60(22-20-59)39-13-15-41(16-14-39)71-26-35-25-51(73-27-35,42-17-8-37(52)23-43(42)53)29-62-32-61(30-56-62)34(3)74-50(70)58(4)47-36(7-6-18-55-47)28-72-46(66)24-44(54)48(67)68/h6-18,23,30-35,44-45,65H,5,19-22,24-29,54H2,1-4H3/p+1/t33-,34?,35+,44-,45-,51-/m0/s1
• InChIKey: HAPKPDRPTDHPSI-AQVAOZLQSA-O
• XLogP: 4.50
• TPSA: 238.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid (CID 137471270) is (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)N(C)c7ncccc7COC(=O)C[C@H](N)C(=O)O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid?

The InChIKey is HAPKPDRPTDHPSI-AQVAOZLQSA-O. The full InChI is InChI=1S/C51H59F2N11O10/c1-5-45(33(2)65)64-49(69)63(31-57-64)40-11-9-38(10-12-40)59-19-21-60(22-20-59)39-13-15-41(16-14-39)71-26-35-25-51(73-27-35,42-17-8-37(52)23-43(42)53)29-62-32-61(30-56-62)34(3)74-50(70)58(4)47-36(7-6-18-55-47)28-72-46(66)24-44(54)48(67)68/h6-18,23,30-35,44-45,65H,5,19-22,24-29,54H2,1-4H3/p+1/t33-,34?,35+,44-,45-,51-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid?

(2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid has a molecular weight of 1025.10 g/mol, XLogP of 4.50, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[2-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 137471270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).