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

C45H43F3N10O6 — CID 59166324

IUPACmethyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H43F3N10O6/c1-63-43(61)54-35(26-11-5-3-6-12-26)41(59)57-21-9-15-32(57)39-51-25-31(52-39)30-23-49-38(50-24-30)29-19-17-28(18-20-29)34-37(45(46,47)48)56-40(53-34)33-16-10-22-58(33)42(60)36(55-44(62)64-2)27-13-7-4-8-14-27/h3-8,11-14,17-20,23-25,32-33,35-36H,9-10,15-16,21-22H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t32-,33-,35?,36?/m0/s1
InChIKeyKQVVVXITEHWAJF-STSOBISCSA-N
MW876.90 g/mol
LogP7.46
Rot. Bonds11

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

methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59166324) has the molecular formula C45H43F3N10O6 and a molecular weight of 876.90 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59166324
Molecular FormulaC45H43F3N10O6
Molecular Weight876.90 g/mol
Exact Mass876.33
IUPAC Namemethyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H43F3N10O6/c1-63-43(61)54-35(26-11-5-3-6-12-26)41(59)57-21-9-15-32(57)39-51-25-31(52-39)30-23-49-38(50-24-30)29-19-17-28(18-20-29)34-37(45(46,47)48)56-40(53-34)33-16-10-22-58(33)42(60)36(55-44(62)64-2)27-13-7-4-8-14-27/h3-8,11-14,17-20,23-25,32-33,35-36H,9-10,15-16,21-22H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t32-,33-,35?,36?/m0/s1
InChIKeyKQVVVXITEHWAJF-STSOBISCSA-N
XLogP7.46
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.90
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]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-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59166324) is methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KQVVVXITEHWAJF-STSOBISCSA-N. The full InChI is InChI=1S/C45H43F3N10O6/c1-63-43(61)54-35(26-11-5-3-6-12-26)41(59)57-21-9-15-32(57)39-51-25-31(52-39)30-23-49-38(50-24-30)29-19-17-28(18-20-29)34-37(45(46,47)48)56-40(53-34)33-16-10-22-58(33)42(60)36(55-44(62)64-2)27-13-7-4-8-14-27/h3-8,11-14,17-20,23-25,32-33,35-36H,9-10,15-16,21-22H2,1-2H3,(H,51,52)(H,53,56)(H,54,61)(H,55,62)/t32-,33-,35?,36?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 876.90 g/mol, XLogP of 7.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59166324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).