methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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

C52H67N7O7 — CID 87567098

About methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 87567098) has the molecular formula C52H67N7O7 and a molecular weight of 902.15 g/mol. Its IUPAC name is methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 Name: methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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: 87567098
• Molecular Formula: C52H67N7O7
• Molecular Weight: 902.15 g/mol
• Exact Mass: 901.51
• IUPAC Name: methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2[nH]ccc3cc(C(C)(C)O)cc2-3)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C52H67N7O7/c1-50(2,3)44(57-48(63)66-9)46(61)56-41(28-34-18-20-35(21-19-34)40-17-13-14-23-53-40)43(60)31-38(27-33-15-11-10-12-16-33)55-47(62)45(51(4,5)6)59-26-25-58(49(59)64)32-42-39-30-37(52(7,8)65)29-36(39)22-24-54-42/h10-24,29-30,38,41,43-45,54,60,65H,25-28,31-32H2,1-9H3,(H,55,62)(H,56,61)(H,57,63)
• InChIKey: HVOZDTICWNXYGS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 189.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.15
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 87567098) is methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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(Cc2[nH]ccc3cc(C(C)(C)O)cc2-3)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 HVOZDTICWNXYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N7O7/c1-50(2,3)44(57-48(63)66-9)46(61)56-41(28-34-18-20-35(21-19-34)40-17-13-14-23-53-40)43(60)31-38(27-33-15-11-10-12-16-33)55-47(62)45(51(4,5)6)59-26-25-58(49(59)64)32-42-39-30-37(52(7,8)65)29-36(39)22-24-54-42/h10-24,29-30,38,41,43-45,54,60,65H,25-28,31-32H2,1-9H3,(H,55,62)(H,56,61)(H,57,63).

What are the key properties of methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 902.15 g/mol, XLogP of 7.04, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2H-cyclopenta[c]pyridin-1-yl]methyl]-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 87567098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).