methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H60N8O6 — CID 11308918

IUPACmethyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C48H60N8O6/c1-47(2,3)41(53-45(60)62-7)43(58)52-38(28-33-19-21-34(22-20-33)37-18-11-13-23-49-37)39(57)29-35(27-32-15-9-8-10-16-32)51-44(59)42(48(4,5)6)56-26-25-54(46(56)61)31-40-50-30-36-17-12-14-24-55(36)40/h8-24,30,35,38-39,41-42,57H,25-29,31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)
InChIKeyCNGPJWQKRDTHJC-UHFFFAOYSA-N
MW845.06 g/mol
LogP6.03
Rot. Bonds16

About methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11308918) has the molecular formula C48H60N8O6 and a molecular weight of 845.06 g/mol. Its IUPAC name is methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11308918
Molecular FormulaC48H60N8O6
Molecular Weight845.06 g/mol
Exact Mass844.46
IUPAC Namemethyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C48H60N8O6/c1-47(2,3)41(53-45(60)62-7)43(58)52-38(28-33-19-21-34(22-20-33)37-18-11-13-23-49-37)39(57)29-35(27-32-15-9-8-10-16-32)51-44(59)42(48(4,5)6)56-26-25-54(46(56)61)31-40-50-30-36-17-12-14-24-55(36)40/h8-24,30,35,38-39,41-42,57H,25-29,31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)
InChIKeyCNGPJWQKRDTHJC-UHFFFAOYSA-N
XLogP6.03
TPSA170.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11308918) is methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CNGPJWQKRDTHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N8O6/c1-47(2,3)41(53-45(60)62-7)43(58)52-38(28-33-19-21-34(22-20-33)37-18-11-13-23-49-37)39(57)29-35(27-32-15-9-8-10-16-32)51-44(59)42(48(4,5)6)56-26-25-54(46(56)61)31-40-50-30-36-17-12-14-24-55(36)40/h8-24,30,35,38-39,41-42,57H,25-29,31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60).
What are the key properties of methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.06 g/mol, XLogP of 6.03, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11308918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).