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

C63H60Cl2F2N8O8 — CID 134189311

IUPACmethyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5C(=O)c5ccccc5Cl)ccc3-4)cc2n1C(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C63H60Cl2F2N8O8/c1-32(2)51(70-60(80)82-5)58(78)72-31-62(23-24-62)29-49(72)54-68-30-50(75(54)57(77)42-12-8-10-14-46(42)65)36-17-21-40-39-20-16-34(26-43(39)63(66,67)44(40)27-36)35-18-22-47-48(28-35)74(56(76)41-11-7-9-13-45(41)64)55(69-47)53-37-15-19-38(25-37)73(53)59(79)52(33(3)4)71-61(81)83-6/h7-14,16-18,20-22,26-28,30,32-33,37-38,49,51-53H,15,19,23-25,29,31H2,1-6H3,(H,70,80)(H,71,81)/t37?,38?,49?,51-,52?,53?/m0/s1
InChIKeyMWMQESQBJPNLCE-VNTOJEGLSA-N
MW1166.12 g/mol
LogP12.24
Rot. Bonds12

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

methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134189311) has the molecular formula C63H60Cl2F2N8O8 and a molecular weight of 1166.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134189311
Molecular FormulaC63H60Cl2F2N8O8
Molecular Weight1166.12 g/mol
Exact Mass1164.39
IUPAC Namemethyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5C(=O)c5ccccc5Cl)ccc3-4)cc2n1C(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C63H60Cl2F2N8O8/c1-32(2)51(70-60(80)82-5)58(78)72-31-62(23-24-62)29-49(72)54-68-30-50(75(54)57(77)42-12-8-10-14-46(42)65)36-17-21-40-39-20-16-34(26-43(39)63(66,67)44(40)27-36)35-18-22-47-48(28-35)74(56(76)41-11-7-9-13-45(41)64)55(69-47)53-37-15-19-38(25-37)73(53)59(79)52(33(3)4)71-61(81)83-6/h7-14,16-18,20-22,26-28,30,32-33,37-38,49,51-53H,15,19,23-25,29,31H2,1-6H3,(H,70,80)(H,71,81)/t37?,38?,49?,51-,52?,53?/m0/s1
InChIKeyMWMQESQBJPNLCE-VNTOJEGLSA-N
XLogP12.24
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.12
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-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-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134189311) is methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5C(=O)c5ccccc5Cl)ccc3-4)cc2n1C(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MWMQESQBJPNLCE-VNTOJEGLSA-N. The full InChI is InChI=1S/C63H60Cl2F2N8O8/c1-32(2)51(70-60(80)82-5)58(78)72-31-62(23-24-62)29-49(72)54-68-30-50(75(54)57(77)42-12-8-10-14-46(42)65)36-17-21-40-39-20-16-34(26-43(39)63(66,67)44(40)27-36)35-18-22-47-48(28-35)74(56(76)41-11-7-9-13-45(41)64)55(69-47)53-37-15-19-38(25-37)73(53)59(79)52(33(3)4)71-61(81)83-6/h7-14,16-18,20-22,26-28,30,32-33,37-38,49,51-53H,15,19,23-25,29,31H2,1-6H3,(H,70,80)(H,71,81)/t37?,38?,49?,51-,52?,53?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1166.12 g/mol, XLogP of 12.24, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[6-[1-(2-chlorobenzoyl)-5-[7-[3-(2-chlorobenzoyl)-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134189311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).