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

C44H54F2N8O6 — CID 58313054

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)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/C44H54F2N8O6/c1-6-31(51-41(57)59-4)39(55)54-35(17-18-43(54)19-21-44(45,46)22-20-43)38-48-25-33(50-38)30-15-11-28(12-16-30)27-9-13-29(14-10-27)32-24-47-37(49-32)34-8-7-23-53(34)40(56)36(26(2)3)52-42(58)60-5/h9-16,24-26,31,34-36H,6-8,17-23H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,34-,35?,36-/m0/s1
InChIKeyRLOZCAHIFHBGPQ-DLMFZCGYSA-N
MW828.96 g/mol
LogP7.92
Rot. Bonds11

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313054) has the molecular formula C44H54F2N8O6 and a molecular weight of 828.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58313054
Molecular FormulaC44H54F2N8O6
Molecular Weight828.96 g/mol
Exact Mass828.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)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/C44H54F2N8O6/c1-6-31(51-41(57)59-4)39(55)54-35(17-18-43(54)19-21-44(45,46)22-20-43)38-48-25-33(50-38)30-15-11-28(12-16-30)27-9-13-29(14-10-27)32-24-47-37(49-32)34-8-7-23-53(34)40(56)36(26(2)3)52-42(58)60-5/h9-16,24-26,31,34-36H,6-8,17-23H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,34-,35?,36-/m0/s1
InChIKeyRLOZCAHIFHBGPQ-DLMFZCGYSA-N
XLogP7.92
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.96
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-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-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313054) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)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-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RLOZCAHIFHBGPQ-DLMFZCGYSA-N. The full InChI is InChI=1S/C44H54F2N8O6/c1-6-31(51-41(57)59-4)39(55)54-35(17-18-43(54)19-21-44(45,46)22-20-43)38-48-25-33(50-38)30-15-11-28(12-16-30)27-9-13-29(14-10-27)32-24-47-37(49-32)34-8-7-23-53(34)40(56)36(26(2)3)52-42(58)60-5/h9-16,24-26,31,34-36H,6-8,17-23H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,34-,35?,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 828.96 g/mol, XLogP of 7.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).