methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C98H106F4N16O12 — CID 139299245

IUPACmethyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)CC6CC67C[C@@H](c6ncc(-c8ccc9c(c8)C(F)(F)c8cc(-c%10ccc%11nc([C@@H]%12[C@H]%13CC[C@H](C%13)N%12C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c%11c%10)ccc8-9)[nH]6)N(C(=O)[C@H](NC(=O)OC)C(C)C)C7)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C98H106F4N16O12/c1-46(2)77(111-91(123)127-8)87(119)116-45-96(41-76(116)84-104-43-74(110-84)55-17-25-64-62-23-15-51(34-66(62)98(101,102)68(64)36-55)53-19-27-70-72(38-53)108-86(106-70)82-57-13-21-60(32-57)118(82)90(122)79(48(5)6)113-93(125)129-10)39-58(96)30-49(7)80(114-94(126)130-11)88(120)115-44-95(28-29-95)40-75(115)83-103-42-73(109-83)54-16-24-63-61-22-14-50(33-65(61)97(99,100)67(63)35-54)52-18-26-69-71(37-52)107-85(105-69)81-56-12-20-59(31-56)117(81)89(121)78(47(3)4)112-92(124)128-9/h14-19,22-27,33-38,42-43,46-49,56-60,75-82H,12-13,20-21,28-32,39-41,44-45H2,1-11H3,(H,103,109)(H,104,110)(H,105,107)(H,106,108)(H,111,123)(H,112,124)(H,113,125)(H,114,126)/t49?,56-,57-,58?,59+,60+,75+,76-,77+,78-,79+,80-,81-,82-,96?/m0/s1
InChIKeyYGOVTDLWJNIDSU-BPFXZLAPSA-N
MW1776.02 g/mol
LogP16.82
Rot. Bonds22

About methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299245) has the molecular formula C98H106F4N16O12 and a molecular weight of 1776.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139299245
Molecular FormulaC98H106F4N16O12
Molecular Weight1776.02 g/mol
Exact Mass1774.81
IUPAC Namemethyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)CC6CC67C[C@@H](c6ncc(-c8ccc9c(c8)C(F)(F)c8cc(-c%10ccc%11nc([C@@H]%12[C@H]%13CC[C@H](C%13)N%12C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c%11c%10)ccc8-9)[nH]6)N(C(=O)[C@H](NC(=O)OC)C(C)C)C7)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C98H106F4N16O12/c1-46(2)77(111-91(123)127-8)87(119)116-45-96(41-76(116)84-104-43-74(110-84)55-17-25-64-62-23-15-51(34-66(62)98(101,102)68(64)36-55)53-19-27-70-72(38-53)108-86(106-70)82-57-13-21-60(32-57)118(82)90(122)79(48(5)6)113-93(125)129-10)39-58(96)30-49(7)80(114-94(126)130-11)88(120)115-44-95(28-29-95)40-75(115)83-103-42-73(109-83)54-16-24-63-61-22-14-50(33-65(61)97(99,100)67(63)35-54)52-18-26-69-71(37-52)107-85(105-69)81-56-12-20-59(31-56)117(81)89(121)78(47(3)4)112-92(124)128-9/h14-19,22-27,33-38,42-43,46-49,56-60,75-82H,12-13,20-21,28-32,39-41,44-45H2,1-11H3,(H,103,109)(H,104,110)(H,105,107)(H,106,108)(H,111,123)(H,112,124)(H,113,125)(H,114,126)/t49?,56-,57-,58?,59+,60+,75+,76-,77+,78-,79+,80-,81-,82-,96?/m0/s1
InChIKeyYGOVTDLWJNIDSU-BPFXZLAPSA-N
XLogP16.82
TPSA349.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.02
LogP ≤ 516.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299245) is methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)CC6CC67C[C@@H](c6ncc(-c8ccc9c(c8)C(F)(F)c8cc(-c%10ccc%11nc([C@@H]%12[C@H]%13CC[C@H](C%13)N%12C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c%11c%10)ccc8-9)[nH]6)N(C(=O)[C@H](NC(=O)OC)C(C)C)C7)[nH]5)ccc3-4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YGOVTDLWJNIDSU-BPFXZLAPSA-N. The full InChI is InChI=1S/C98H106F4N16O12/c1-46(2)77(111-91(123)127-8)87(119)116-45-96(41-76(116)84-104-43-74(110-84)55-17-25-64-62-23-15-51(34-66(62)98(101,102)68(64)36-55)53-19-27-70-72(38-53)108-86(106-70)82-57-13-21-60(32-57)118(82)90(122)79(48(5)6)113-93(125)129-10)39-58(96)30-49(7)80(114-94(126)130-11)88(120)115-44-95(28-29-95)40-75(115)83-103-42-73(109-83)54-16-24-63-61-22-14-50(33-65(61)97(99,100)67(63)35-54)52-18-26-69-71(37-52)107-85(105-69)81-56-12-20-59(31-56)117(81)89(121)78(47(3)4)112-92(124)128-9/h14-19,22-27,33-38,42-43,46-49,56-60,75-82H,12-13,20-21,28-32,39-41,44-45H2,1-11H3,(H,103,109)(H,104,110)(H,105,107)(H,106,108)(H,111,123)(H,112,124)(H,113,125)(H,114,126)/t49?,56-,57-,58?,59+,60+,75+,76-,77+,78-,79+,80-,81-,82-,96?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1776.02 g/mol, XLogP of 16.82, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(6R)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).