1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate

C46H56F2N8O12S — CID 140959697

About 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate

1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate (PubChem CID 140959697) has the molecular formula C46H56F2N8O12S and a molecular weight of 983.06 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate
• PubChem CID: 140959697
• Molecular Formula: C46H56F2N8O12S
• Molecular Weight: 983.06 g/mol
• Exact Mass: 982.37
• IUPAC Name: 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate
• SMILES: CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCCCCOS(=O)(=O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C46H56F2N8O12S/c1-4-42(32(2)66-45(59)68-33(3)67-43(57)8-6-5-7-23-65-69(60,61)62)56-44(58)55(31-51-56)38-12-10-36(11-13-38)52-19-21-53(22-20-52)37-14-16-39(17-15-37)63-26-34-25-46(64-27-34,28-54-30-49-29-50-54)40-18-9-35(47)24-41(40)48/h9-18,24,29-34,42H,4-8,19-23,25-28H2,1-3H3,(H,60,61,62)/t32?,33?,34-,42+,46+/m1/s1
• InChIKey: RQSQWTVEJQOONW-JORWPQHPSA-N
• XLogP: 6.00
• TPSA: 220.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.06
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate?

The IUPAC name of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate (CID 140959697) is 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate.

What is the SMILES notation for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate?

The canonical SMILES for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate is CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCCCCOS(=O)(=O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate?

The InChIKey is RQSQWTVEJQOONW-JORWPQHPSA-N. The full InChI is InChI=1S/C46H56F2N8O12S/c1-4-42(32(2)66-45(59)68-33(3)67-43(57)8-6-5-7-23-65-69(60,61)62)56-44(58)55(31-51-56)38-12-10-36(11-13-38)52-19-21-53(22-20-52)37-14-16-39(17-15-37)63-26-34-25-46(64-27-34,28-54-30-49-29-50-54)40-18-9-35(47)24-41(40)48/h9-18,24,29-34,42H,4-8,19-23,25-28H2,1-3H3,(H,60,61,62)/t32?,33?,34-,42+,46+/m1/s1.

What are the key properties of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate?

1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate has a molecular weight of 983.06 g/mol, XLogP of 6.00, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 6-sulfooxyhexanoate is sourced from PubChem (CID 140959697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).