[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate

C66H74F5N10O14P — CID 162670026

About [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate

[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate (PubChem CID 162670026) has the molecular formula C66H74F5N10O14P and a molecular weight of 1357.34 g/mol. Its IUPAC name is [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate.

Molecular Properties

• Compound Name: [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate
• PubChem CID: 162670026
• Molecular Formula: C66H74F5N10O14P
• Molecular Weight: 1357.34 g/mol
• Exact Mass: 1356.50
• IUPAC Name: [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5c(cc4F)nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n5COC(=O)c4ccccc4COP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C66H74F5N10O14P/c1-35(90-3)57(75-65(85)92-5)62(82)78-23-9-13-54(78)60-72-49-29-43(45(68)31-50(49)73-60)52-19-20-53(81(52)41-27-47(70)59(48(71)28-41)77-25-21-38(22-26-77)37-15-17-40(67)18-16-37)44-30-56-51(32-46(44)69)74-61(55-14-10-24-79(55)63(83)58(36(2)91-4)76-66(86)93-6)80(56)34-94-64(84)42-12-8-7-11-39(42)33-95-96(87,88)89/h7-8,11-12,15-18,27-32,35-36,38,52-55,57-58H,9-10,13-14,19-26,33-34H2,1-6H3,(H,72,73)(H,75,85)(H,76,86)(H2,87,88,89)/t35-,36-,52-,53-,54+,55+,57+,58+/m1/s1
• InChIKey: GNZZKEWOMIPQMY-ZPSQEXPCSA-N
• XLogP: 10.34
• TPSA: 281.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.34
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate?

The IUPAC name of [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate (CID 162670026) is [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate.

What is the SMILES notation for [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate?

The canonical SMILES for [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5c(cc4F)nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n5COC(=O)c4ccccc4COP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC.

What is the InChIKey of [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate?

The InChIKey is GNZZKEWOMIPQMY-ZPSQEXPCSA-N. The full InChI is InChI=1S/C66H74F5N10O14P/c1-35(90-3)57(75-65(85)92-5)62(82)78-23-9-13-54(78)60-72-49-29-43(45(68)31-50(49)73-60)52-19-20-53(81(52)41-27-47(70)59(48(71)28-41)77-25-21-38(22-26-77)37-15-17-40(67)18-16-37)44-30-56-51(32-46(44)69)74-61(55-14-10-24-79(55)63(83)58(36(2)91-4)76-66(86)93-6)80(56)34-94-64(84)42-12-8-7-11-39(42)33-95-96(87,88)89/h7-8,11-12,15-18,27-32,35-36,38,52-55,57-58H,9-10,13-14,19-26,33-34H2,1-6H3,(H,72,73)(H,75,85)(H,76,86)(H2,87,88,89)/t35-,36-,52-,53-,54+,55+,57+,58+/m1/s1.

What are the key properties of [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate?

[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate has a molecular weight of 1357.34 g/mol, XLogP of 10.34, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methyl 2-(phosphonooxymethyl)benzoate is sourced from PubChem (CID 162670026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).