(2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid

C43H45F2N9O6 — CID 150329799

About (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid

(2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid (PubChem CID 150329799) has the molecular formula C43H45F2N9O6 and a molecular weight of 821.89 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid
• PubChem CID: 150329799
• Molecular Formula: C43H45F2N9O6
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.35
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid
• SMILES: CC(N[C@H](C(=O)O)c1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C43H45F2N9O6/c1-29(49-40(41(55)56)31-6-4-3-5-7-31)30(2)54-42(57)53(28-48-54)35-11-9-33(10-12-35)50-18-20-51(21-19-50)34-13-15-36(16-14-34)58-23-37-24-59-43(60-37,25-52-27-46-26-47-52)38-17-8-32(44)22-39(38)45/h3-17,22,26-30,37,40,49H,18-21,23-25H2,1-2H3,(H,55,56)/t29?,30?,37?,40-,43?/m0/s1
• InChIKey: GPKOJVPCJYMDAA-ZBZBPGKJSA-N
• XLogP: 4.94
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid (CID 150329799) is (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid is CC(N[C@H](C(=O)O)c1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid?

The InChIKey is GPKOJVPCJYMDAA-ZBZBPGKJSA-N. The full InChI is InChI=1S/C43H45F2N9O6/c1-29(49-40(41(55)56)31-6-4-3-5-7-31)30(2)54-42(57)53(28-48-54)35-11-9-33(10-12-35)50-18-20-51(21-19-50)34-13-15-36(16-14-34)58-23-37-24-59-43(60-37,25-52-27-46-26-47-52)38-17-8-32(44)22-39(38)45/h3-17,22,26-30,37,40,49H,18-21,23-25H2,1-2H3,(H,55,56)/t29?,30?,37?,40-,43?/m0/s1.

What are the key properties of (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid?

(2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid has a molecular weight of 821.89 g/mol, XLogP of 4.94, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-ylamino]-2-phenylacetic acid is sourced from PubChem (CID 150329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).