methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H49F3N10O6 — CID 118297328

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC=C(c3ccc(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)CC2)[nH]1)C(C)C
InChIInChI=1S/C43H49F3N10O6/c1-24(2)37(53-42(60)61-5)41(59)54-16-6-7-34(54)38-49-20-32(52-38)28-10-8-27(9-11-28)31-14-13-30(17-35(31)62-43(44,45)46)51-39(57)29-12-15-36(48-18-29)55-21-26(4)56(22-25(55)3)40(58)33-19-47-23-50-33/h8,10,12-15,17-20,23-26,34,37H,6-7,9,11,16,21-22H2,1-5H3,(H,47,50)(H,49,52)(H,51,57)(H,53,60)/t25-,26+,34+,37+/m1/s1
InChIKeyROJSDYKBRBLIHN-GQEHRILPSA-N
MW858.92 g/mol
LogP6.72
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118297328) has the molecular formula C43H49F3N10O6 and a molecular weight of 858.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118297328
Molecular FormulaC43H49F3N10O6
Molecular Weight858.92 g/mol
Exact Mass858.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC=C(c3ccc(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)CC2)[nH]1)C(C)C
InChIInChI=1S/C43H49F3N10O6/c1-24(2)37(53-42(60)61-5)41(59)54-16-6-7-34(54)38-49-20-32(52-38)28-10-8-27(9-11-28)31-14-13-30(17-35(31)62-43(44,45)46)51-39(57)29-12-15-36(48-18-29)55-21-26(4)56(22-25(55)3)40(58)33-19-47-23-50-33/h8,10,12-15,17-20,23-26,34,37H,6-7,9,11,16,21-22H2,1-5H3,(H,47,50)(H,49,52)(H,51,57)(H,53,60)/t25-,26+,34+,37+/m1/s1
InChIKeyROJSDYKBRBLIHN-GQEHRILPSA-N
XLogP6.72
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.92
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118297328) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC=C(c3ccc(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)CC2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ROJSDYKBRBLIHN-GQEHRILPSA-N. The full InChI is InChI=1S/C43H49F3N10O6/c1-24(2)37(53-42(60)61-5)41(59)54-16-6-7-34(54)38-49-20-32(52-38)28-10-8-27(9-11-28)31-14-13-30(17-35(31)62-43(44,45)46)51-39(57)29-12-15-36(48-18-29)55-21-26(4)56(22-25(55)3)40(58)33-19-47-23-50-33/h8,10,12-15,17-20,23-26,34,37H,6-7,9,11,16,21-22H2,1-5H3,(H,47,50)(H,49,52)(H,51,57)(H,53,60)/t25-,26+,34+,37+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 858.92 g/mol, XLogP of 6.72, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118297328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).