[(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate

C40H49F2N9O4 — CID 142076866

About [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate

[(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate (PubChem CID 142076866) has the molecular formula C40H49F2N9O4 and a molecular weight of 757.89 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate
• PubChem CID: 142076866
• Molecular Formula: C40H49F2N9O4
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.39
• IUPAC Name: [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate
• SMILES: C=C1N(c2ccc(N3CCN(c4ccc(OC[C@H](CO)CC(Cn5cncn5)c5ccc(F)cc5F)cc4)CC3)cc2)C=NN1[C@@H](CC)[C@H](C)OC(=O)CN
• InChI: InChI=1S/C40H49F2N9O4/c1-4-39(28(2)55-40(53)21-43)51-29(3)50(27-46-51)35-8-6-33(7-9-35)47-15-17-48(18-16-47)34-10-12-36(13-11-34)54-24-30(23-52)19-31(22-49-26-44-25-45-49)37-14-5-32(41)20-38(37)42/h5-14,20,25-28,30-31,39,52H,3-4,15-19,21-24,43H2,1-2H3/t28-,30-,31?,39-/m0/s1
• InChIKey: WLWXTCSESARSOT-RSHRCCRISA-N
• XLogP: 4.95
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate?

The IUPAC name of [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate (CID 142076866) is [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate.

What is the SMILES notation for [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate?

The canonical SMILES for [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate is C=C1N(c2ccc(N3CCN(c4ccc(OC[C@H](CO)CC(Cn5cncn5)c5ccc(F)cc5F)cc4)CC3)cc2)C=NN1[C@@H](CC)[C@H](C)OC(=O)CN.

What is the InChIKey of [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate?

The InChIKey is WLWXTCSESARSOT-RSHRCCRISA-N. The full InChI is InChI=1S/C40H49F2N9O4/c1-4-39(28(2)55-40(53)21-43)51-29(3)50(27-46-51)35-8-6-33(7-9-35)47-15-17-48(18-16-47)34-10-12-36(13-11-34)54-24-30(23-52)19-31(22-49-26-44-25-45-49)37-14-5-32(41)20-38(37)42/h5-14,20,25-28,30-31,39,52H,3-4,15-19,21-24,43H2,1-2H3/t28-,30-,31?,39-/m0/s1.

What are the key properties of [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate?

[(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate has a molecular weight of 757.89 g/mol, XLogP of 4.95, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[4-[4-[4-[4-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-5-methylidene-1,2,4-triazol-1-yl]pentan-2-yl] 2-aminoacetate is sourced from PubChem (CID 142076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).