methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C59H71F5N10O16P2 — CID 134521889

About methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 134521889) has the molecular formula C59H71F5N10O16P2 and a molecular weight of 1333.21 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 134521889
• Molecular Formula: C59H71F5N10O16P2
• Molecular Weight: 1333.21 g/mol
• Exact Mass: 1332.44
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• 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)n5COP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2n1COP(=O)(O)O)[C@@H](C)OC
• InChI: InChI=1S/C59H71F5N10O16P2/c1-31(85-3)51(67-58(77)87-5)56(75)70-19-7-9-47(70)54-65-43-27-39(61)37(25-49(43)72(54)29-89-91(79,80)81)45-15-16-46(74(45)36-23-41(63)53(42(64)24-36)69-21-17-34(18-22-69)33-11-13-35(60)14-12-33)38-26-50-44(28-40(38)62)66-55(73(50)30-90-92(82,83)84)48-10-8-20-71(48)57(76)52(32(2)86-4)68-59(78)88-6/h11-14,23-28,31-32,34,45-48,51-52H,7-10,15-22,29-30H2,1-6H3,(H,67,77)(H,68,78)(H2,79,80,81)(H2,82,83,84)/t31-,32-,45-,46-,47+,48+,51+,52+/m1/s1
• InChIKey: XBHNZIKGBHJABW-QKSHLSKYSA-N
• XLogP: 8.53
• TPSA: 311.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.21
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 134521889) is methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate 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)n5COP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2n1COP(=O)(O)O)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is XBHNZIKGBHJABW-QKSHLSKYSA-N. The full InChI is InChI=1S/C59H71F5N10O16P2/c1-31(85-3)51(67-58(77)87-5)56(75)70-19-7-9-47(70)54-65-43-27-39(61)37(25-49(43)72(54)29-89-91(79,80)81)45-15-16-46(74(45)36-23-41(63)53(42(64)24-36)69-21-17-34(18-22-69)33-11-13-35(60)14-12-33)38-26-50-44(28-40(38)62)66-55(73(50)30-90-92(82,83)84)48-10-8-20-71(48)57(76)52(32(2)86-4)68-59(78)88-6/h11-14,23-28,31-32,34,45-48,51-52H,7-10,15-22,29-30H2,1-6H3,(H,67,77)(H,68,78)(H2,79,80,81)(H2,82,83,84)/t31-,32-,45-,46-,47+,48+,51+,52+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1333.21 g/mol, XLogP of 8.53, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[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]-3-(phosphonooxymethyl)benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1-(phosphonooxymethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134521889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).