3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one

C44H48N10O4 — CID 75994273

IUPAC3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)C(Nc1ncco1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H48N10O4/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)
InChIKeyHIMLCCZRBMVITI-UHFFFAOYSA-N
MW780.93 g/mol
LogP8.35
Rot. Bonds12

About 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one

3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one (PubChem CID 75994273) has the molecular formula C44H48N10O4 and a molecular weight of 780.93 g/mol. Its IUPAC name is 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
PubChem CID75994273
Molecular FormulaC44H48N10O4
Molecular Weight780.93 g/mol
Exact Mass780.39
IUPAC Name3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)C(Nc1ncco1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H48N10O4/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)
InChIKeyHIMLCCZRBMVITI-UHFFFAOYSA-N
XLogP8.35
TPSA174.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one with MolForge

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Related Compounds

Ravidasvir
CID 52918888
Mk-8325
CID 126480214
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52950399
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390093
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390385
CID 53391312
CID 53391312
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816614
MK-8325 free base
CID 58426972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The IUPAC name of 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one (CID 75994273) is 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one is CC(C)C(Nc1ncco1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.
What is the InChIKey of 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The InChIKey is HIMLCCZRBMVITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N10O4/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49).
What are the key properties of 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?
3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one has a molecular weight of 780.93 g/mol, XLogP of 8.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one is sourced from PubChem (CID 75994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).