[(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C78H100F4N12O15 — CID 163692995

About [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 163692995) has the molecular formula C78H100F4N12O15 and a molecular weight of 1521.72 g/mol. Its IUPAC name is [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 163692995
• Molecular Formula: C78H100F4N12O15
• Molecular Weight: 1521.72 g/mol
• Exact Mass: 1520.74
• IUPAC Name: [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@@H]4c5cc6c(cc5-c5c(cc(F)c(N7CCC(c8ccc(F)cc8)CC7)c5F)N34)nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n6COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(F)cc2n1COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C78H100F4N12O15/c1-16-51(85-73(99)104-14)69(95)90-29-17-19-56(90)67-84-53-34-48(49(80)36-59(53)93(67)39-107-72(98)64(41(4)5)87-76(102)109-78(10,11)12)55-26-25-54-46-35-58-52(33-47(46)61-60(94(54)55)37-50(81)66(62(61)82)89-31-27-44(28-32-89)43-21-23-45(79)24-22-43)83-68(57-20-18-30-91(57)70(96)65(42(6)103-13)88-74(100)105-15)92(58)38-106-71(97)63(40(2)3)86-75(101)108-77(7,8)9/h21-24,33-37,40-42,44,51,54-57,63-65H,16-20,25-32,38-39H2,1-15H3,(H,85,99)(H,86,101)(H,87,102)(H,88,100)/t42-,51+,54-,55-,56+,57+,63+,64+,65+/m1/s1
• InChIKey: JUNVNPMETNMWNO-YFEYOXNKSA-N
• XLogP: 12.71
• TPSA: 297.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.72
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 163692995) is [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@@H]4c5cc6c(cc5-c5c(cc(F)c(N7CCC(c8ccc(F)cc8)CC7)c5F)N34)nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n6COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(F)cc2n1COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is JUNVNPMETNMWNO-YFEYOXNKSA-N. The full InChI is InChI=1S/C78H100F4N12O15/c1-16-51(85-73(99)104-14)69(95)90-29-17-19-56(90)67-84-53-34-48(49(80)36-59(53)93(67)39-107-72(98)64(41(4)5)87-76(102)109-78(10,11)12)55-26-25-54-46-35-58-52(33-47(46)61-60(94(54)55)37-50(81)66(62(61)82)89-31-27-44(28-32-89)43-21-23-45(79)24-22-43)83-68(57-20-18-30-91(57)70(96)65(42(6)103-13)88-74(100)105-15)92(58)38-106-71(97)63(40(2)3)86-75(101)108-77(7,8)9/h21-24,33-37,40-42,44,51,54-57,63-65H,16-20,25-32,38-39H2,1-15H3,(H,85,99)(H,86,101)(H,87,102)(H,88,100)/t42-,51+,54-,55-,56+,57+,63+,64+,65+/m1/s1.

What are the key properties of [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1521.72 g/mol, XLogP of 12.71, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-9,11-difluoro-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]benzimidazol-5-yl]-10-[4-(4-fluorophenyl)piperidin-1-yl]-17-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-6,16,18-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),7,9,11,13,15(19),16-heptaen-18-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 163692995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).