methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C46H58F2N8O6 — CID 58313172

IUPACmethyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)CCC12CCC(F)(F)CC2
InChIInChI=1S/C46H58F2N8O6/c1-27(2)24-33(53-43(59)61-5)41(57)56-37(17-18-45(56)19-21-46(47,48)22-20-45)40-50-26-35(52-40)32-15-11-30(12-16-32)29-9-13-31(14-10-29)34-25-49-39(51-34)36-8-7-23-55(36)42(58)38(28(3)4)54-44(60)62-6/h9-16,25-28,33,36-38H,7-8,17-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,36-,37?,38-/m0/s1
InChIKeyHSGCIOKEXUCHLU-OOCUXHOTSA-N
MW857.02 g/mol
LogP8.56
Rot. Bonds12

About methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58313172) has the molecular formula C46H58F2N8O6 and a molecular weight of 857.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID58313172
Molecular FormulaC46H58F2N8O6
Molecular Weight857.02 g/mol
Exact Mass856.44
IUPAC Namemethyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)CCC12CCC(F)(F)CC2
InChIInChI=1S/C46H58F2N8O6/c1-27(2)24-33(53-43(59)61-5)41(57)56-37(17-18-45(56)19-21-46(47,48)22-20-45)40-50-26-35(52-40)32-15-11-30(12-16-32)29-9-13-31(14-10-29)34-25-49-39(51-34)36-8-7-23-55(36)42(58)38(28(3)4)54-44(60)62-6/h9-16,25-28,33,36-38H,7-8,17-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,36-,37?,38-/m0/s1
InChIKeyHSGCIOKEXUCHLU-OOCUXHOTSA-N
XLogP8.56
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 58313172) is methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)N[C@@H](CC(C)C)C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)CCC12CCC(F)(F)CC2.
What is the InChIKey of methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HSGCIOKEXUCHLU-OOCUXHOTSA-N. The full InChI is InChI=1S/C46H58F2N8O6/c1-27(2)24-33(53-43(59)61-5)41(57)56-37(17-18-45(56)19-21-46(47,48)22-20-45)40-50-26-35(52-40)32-15-11-30(12-16-32)29-9-13-31(14-10-29)34-25-49-39(51-34)36-8-7-23-55(36)42(58)38(28(3)4)54-44(60)62-6/h9-16,25-28,33,36-38H,7-8,17-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,36-,37?,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 8.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[8,8-difluoro-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-azaspiro[4.5]decan-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58313172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).