3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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

C44H48N10O3S — CID 76758770

IUPAC3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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(Nc1nccs1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)54-18-6-8-36(54)40-48-32-14-13-30(23-33(32)49-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-47-39(50-34)35-7-5-17-53(35)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)
InChIKeyIKIMVNSZPBOMSL-UHFFFAOYSA-N
MW797.00 g/mol
LogP8.82
Rot. Bonds12

About 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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-thiazol-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 76758770) has the molecular formula C44H48N10O3S and a molecular weight of 797.00 g/mol. Its IUPAC name is 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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-thiazol-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 CID76758770
Molecular FormulaC44H48N10O3S
Molecular Weight797.00 g/mol
Exact Mass796.36
IUPAC Name3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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(Nc1nccs1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)54-18-6-8-36(54)40-48-32-14-13-30(23-33(32)49-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-47-39(50-34)35-7-5-17-53(35)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)
InChIKeyIKIMVNSZPBOMSL-UHFFFAOYSA-N
XLogP8.82
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-3-thiophen-2-ylphenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127025642
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616909
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617083
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
CID 87319651
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87378874
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 87573765
[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 90983369
methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 117661156
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118876212
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118876213
methyl N-[(2S)-1-[(2S)-2-[6-[(2R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 141617814
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 173078852

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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-thiazol-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 76758770) is 3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-thiazol-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-thiazol-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-thiazol-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(Nc1nccs1)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-thiazol-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 IKIMVNSZPBOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)54-18-6-8-36(54)40-48-32-14-13-30(23-33(32)49-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-47-39(50-34)35-7-5-17-53(35)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-thiazol-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-thiazol-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 797.00 g/mol, XLogP of 8.82, 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-thiazol-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 76758770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).