methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H52F3N9O6 — CID 67495781

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)[C@]6(C)CCCN6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H52F3N9O6/c1-26(2)37(53-42(60)61-5)40(58)56-19-6-8-34(56)38-49-24-33(52-38)29-11-9-28(10-12-29)32-15-13-30(22-35(32)62-44(45,46)47)39(57)51-31-14-16-36(48-23-31)55-21-20-54(25-27(55)3)41(59)43(4)17-7-18-50-43/h9-16,22-24,26-27,34,37,50H,6-8,17-21,25H2,1-5H3,(H,49,52)(H,51,57)(H,53,60)/t27-,34+,37+,43+/m1/s1
InChIKeyAXVWZEYQOABVIW-UMASURCOSA-N
MW859.95 g/mol
LogP6.51
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 67495781) has the molecular formula C44H52F3N9O6 and a molecular weight of 859.95 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID67495781
Molecular FormulaC44H52F3N9O6
Molecular Weight859.95 g/mol
Exact Mass859.40
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)[C@]6(C)CCCN6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H52F3N9O6/c1-26(2)37(53-42(60)61-5)40(58)56-19-6-8-34(56)38-49-24-33(52-38)29-11-9-28(10-12-29)32-15-13-30(22-35(32)62-44(45,46)47)39(57)51-31-14-16-36(48-23-31)55-21-20-54(25-27(55)3)41(59)43(4)17-7-18-50-43/h9-16,22-24,26-27,34,37,50H,6-8,17-21,25H2,1-5H3,(H,49,52)(H,51,57)(H,53,60)/t27-,34+,37+,43+/m1/s1
InChIKeyAXVWZEYQOABVIW-UMASURCOSA-N
XLogP6.51
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 67495781) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)[C@]6(C)CCCN6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is AXVWZEYQOABVIW-UMASURCOSA-N. The full InChI is InChI=1S/C44H52F3N9O6/c1-26(2)37(53-42(60)61-5)40(58)56-19-6-8-34(56)38-49-24-33(52-38)29-11-9-28(10-12-29)32-15-13-30(22-35(32)62-44(45,46)47)39(57)51-31-14-16-36(48-23-31)55-21-20-54(25-27(55)3)41(59)43(4)17-7-18-50-43/h9-16,22-24,26-27,34,37,50H,6-8,17-21,25H2,1-5H3,(H,49,52)(H,51,57)(H,53,60)/t27-,34+,37+,43+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 859.95 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67495781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).