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

C45H43F3N10O6 — CID 67462062

IUPACmethyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H43F3N10O6/c1-44(64-42(49)61,30-13-7-4-8-14-30)41(60)58-22-10-16-33(58)39-54-34(36(56-39)45(46,47)48)27-17-19-28(20-18-27)37-50-23-29(24-51-37)31-25-52-38(53-31)32-15-9-21-57(32)40(59)35(55-43(62)63-2)26-11-5-3-6-12-26/h3-8,11-14,17-20,23-25,32-33,35H,9-10,15-16,21-22H2,1-2H3,(H2,49,61)(H,52,53)(H,54,56)(H,55,62)/t32?,33-,35?,44+/m0/s1
InChIKeyIOCNBDAHSGVLML-SPOWHSRVSA-N
MW876.90 g/mol
LogP7.38
Rot. Bonds11

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

methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67462062) has the molecular formula C45H43F3N10O6 and a molecular weight of 876.90 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67462062
Molecular FormulaC45H43F3N10O6
Molecular Weight876.90 g/mol
Exact Mass876.33
IUPAC Namemethyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H43F3N10O6/c1-44(64-42(49)61,30-13-7-4-8-14-30)41(60)58-22-10-16-33(58)39-54-34(36(56-39)45(46,47)48)27-17-19-28(20-18-27)37-50-23-29(24-51-37)31-25-52-38(53-31)32-15-9-21-57(32)40(59)35(55-43(62)63-2)26-11-5-3-6-12-26/h3-8,11-14,17-20,23-25,32-33,35H,9-10,15-16,21-22H2,1-2H3,(H2,49,61)(H,52,53)(H,54,56)(H,55,62)/t32?,33-,35?,44+/m0/s1
InChIKeyIOCNBDAHSGVLML-SPOWHSRVSA-N
XLogP7.38
TPSA214.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.90
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-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-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67462062) is methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)nc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is IOCNBDAHSGVLML-SPOWHSRVSA-N. The full InChI is InChI=1S/C45H43F3N10O6/c1-44(64-42(49)61,30-13-7-4-8-14-30)41(60)58-22-10-16-33(58)39-54-34(36(56-39)45(46,47)48)27-17-19-28(20-18-27)37-50-23-29(24-51-37)31-25-52-38(53-31)32-15-9-21-57(32)40(59)35(55-43(62)63-2)26-11-5-3-6-12-26/h3-8,11-14,17-20,23-25,32-33,35H,9-10,15-16,21-22H2,1-2H3,(H2,49,61)(H,52,53)(H,54,56)(H,55,62)/t32?,33-,35?,44+/m0/s1.
What are the key properties of methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 876.90 g/mol, XLogP of 7.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67462062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).