methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H45F3N8O6 — CID 59668929

IUPACmethyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45F3N8O6/c1-63-45(61)54-38(31-11-5-3-6-12-31)43(59)57-25-9-15-35(57)41-51-27-34(52-41)30-21-17-28(18-22-30)29-19-23-33(24-20-29)37-40(47(48,49)50)56-42(53-37)36-16-10-26-58(36)44(60)39(55-46(62)64-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39H,9-10,15-16,25-26H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t35-,36-,38+,39+/m0/s1
InChIKeyVCRRRTVAORIPPU-AOGKYIGRSA-N
MW874.92 g/mol
LogP8.67
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59668929) has the molecular formula C47H45F3N8O6 and a molecular weight of 874.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59668929
Molecular FormulaC47H45F3N8O6
Molecular Weight874.92 g/mol
Exact Mass874.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45F3N8O6/c1-63-45(61)54-38(31-11-5-3-6-12-31)43(59)57-25-9-15-35(57)41-51-27-34(52-41)30-21-17-28(18-22-30)29-19-23-33(24-20-29)37-40(47(48,49)50)56-42(53-37)36-16-10-26-58(36)44(60)39(55-46(62)64-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39H,9-10,15-16,25-26H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t35-,36-,38+,39+/m0/s1
InChIKeyVCRRRTVAORIPPU-AOGKYIGRSA-N
XLogP8.67
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.92
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59668929) is methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is VCRRRTVAORIPPU-AOGKYIGRSA-N. The full InChI is InChI=1S/C47H45F3N8O6/c1-63-45(61)54-38(31-11-5-3-6-12-31)43(59)57-25-9-15-35(57)41-51-27-34(52-41)30-21-17-28(18-22-30)29-19-23-33(24-20-29)37-40(47(48,49)50)56-42(53-37)36-16-10-26-58(36)44(60)39(55-46(62)64-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39H,9-10,15-16,25-26H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t35-,36-,38+,39+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 874.92 g/mol, XLogP of 8.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59668929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).