tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate

C34H52N2O8 — CID 54272864

About tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate

tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate (PubChem CID 54272864) has the molecular formula C34H52N2O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
• PubChem CID: 54272864
• Molecular Formula: C34H52N2O8
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.37
• IUPAC Name: tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
• SMILES: COc1ccc(C[C@H](NC(=O)C2(CC(CC(=O)N3CCC(O)CC3)C(=O)OC(C)(C)C)CCCC2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H52N2O8/c1-32(2,3)43-29(39)24(21-28(38)36-18-14-25(37)15-19-36)22-34(16-8-9-17-34)31(41)35-27(30(40)44-33(4,5)6)20-23-10-12-26(42-7)13-11-23/h10-13,24-25,27,37H,8-9,14-22H2,1-7H3,(H,35,41)/t24?,27-/m0/s1
• InChIKey: RLJNOTSDUMWNMP-WKDCXCOVSA-N
• XLogP: 4.35
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate (CID 54272864) is tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate is COc1ccc(C[C@H](NC(=O)C2(CC(CC(=O)N3CCC(O)CC3)C(=O)OC(C)(C)C)CCCC2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The InChIKey is RLJNOTSDUMWNMP-WKDCXCOVSA-N. The full InChI is InChI=1S/C34H52N2O8/c1-32(2,3)43-29(39)24(21-28(38)36-18-14-25(37)15-19-36)22-34(16-8-9-17-34)31(41)35-27(30(40)44-33(4,5)6)20-23-10-12-26(42-7)13-11-23/h10-13,24-25,27,37H,8-9,14-22H2,1-7H3,(H,35,41)/t24?,27-/m0/s1.

What are the key properties of tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate has a molecular weight of 616.80 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate is sourced from PubChem (CID 54272864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).