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]-1-oxopropan-2-yl]carbamate

C43H52F2N8O6 — CID 58313130

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]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](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/C43H52F2N8O6/c1-25(2)35(51-41(57)59-5)39(55)52-22-6-7-33(52)36-46-23-31(49-36)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-24-47-37(50-32)34-16-17-42(18-20-43(44,45)21-19-42)53(34)38(54)26(3)48-40(56)58-4/h8-15,23-26,33-35H,6-7,16-22H2,1-5H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t26-,33-,34?,35-/m0/s1
InChIKeyCARNMMXBCMXCAM-BLQGNCMHSA-N
MW814.94 g/mol
LogP7.53
Rot. Bonds10

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]-1-oxopropan-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]-1-oxopropan-2-yl]carbamate (PubChem CID 58313130) has the molecular formula C43H52F2N8O6 and a molecular weight of 814.94 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]-1-oxopropan-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]-1-oxopropan-2-yl]carbamate
PubChem CID58313130
Molecular FormulaC43H52F2N8O6
Molecular Weight814.94 g/mol
Exact Mass814.40
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]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](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/C43H52F2N8O6/c1-25(2)35(51-41(57)59-5)39(55)52-22-6-7-33(52)36-46-23-31(49-36)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-24-47-37(50-32)34-16-17-42(18-20-43(44,45)21-19-42)53(34)38(54)26(3)48-40(56)58-4/h8-15,23-26,33-35H,6-7,16-22H2,1-5H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t26-,33-,34?,35-/m0/s1
InChIKeyCARNMMXBCMXCAM-BLQGNCMHSA-N
XLogP7.53
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 57.53
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]-1-oxopropan-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]-1-oxopropan-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]-1-oxopropan-2-yl]carbamate (CID 58313130) 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]-1-oxopropan-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]-1-oxopropan-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]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](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]-1-oxopropan-2-yl]carbamate?
The InChIKey is CARNMMXBCMXCAM-BLQGNCMHSA-N. The full InChI is InChI=1S/C43H52F2N8O6/c1-25(2)35(51-41(57)59-5)39(55)52-22-6-7-33(52)36-46-23-31(49-36)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-24-47-37(50-32)34-16-17-42(18-20-43(44,45)21-19-42)53(34)38(54)26(3)48-40(56)58-4/h8-15,23-26,33-35H,6-7,16-22H2,1-5H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t26-,33-,34?,35-/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]-1-oxopropan-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]-1-oxopropan-2-yl]carbamate has a molecular weight of 814.94 g/mol, XLogP of 7.53, 10 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]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58313130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).