methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate

C32H50N6O5 — CID 25031395

About methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate

methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 25031395) has the molecular formula C32H50N6O5 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 25031395
• Molecular Formula: C32H50N6O5
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.38
• IUPAC Name: methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CCCC[C@H]1CN(C[C@H]2CCN(C(=O)OC)C2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C32H50N6O5/c1-6-7-8-26-21-37(20-25-9-14-36(19-25)29(40)42-5)30(41)43-32(26)12-17-38(18-13-32)31(4)10-15-35(16-11-31)28(39)27-23(2)33-22-34-24(27)3/h22,25-26H,6-21H2,1-5H3/t25-,26-/m0/s1
• InChIKey: NFMWOUXMVPAJCV-UIOOFZCWSA-N
• XLogP: 4.27
• TPSA: 108.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate (CID 25031395) is methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate is CCCC[C@H]1CN(C[C@H]2CCN(C(=O)OC)C2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is NFMWOUXMVPAJCV-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H50N6O5/c1-6-7-8-26-21-37(20-25-9-14-36(19-25)29(40)42-5)30(41)43-32(26)12-17-38(18-13-32)31(4)10-15-35(16-11-31)28(39)27-23(2)33-22-34-24(27)3/h22,25-26H,6-21H2,1-5H3/t25-,26-/m0/s1.

What are the key properties of methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate?

methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25031395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).