methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate

C22H42N6O5 — CID 167091864

About methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate

methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (PubChem CID 167091864) has the molecular formula C22H42N6O5 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
• PubChem CID: 167091864
• Molecular Formula: C22H42N6O5
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.32
• IUPAC Name: methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
• SMILES: CNC(=O)C1CC(O)CN1C(=O)C(N(N)CC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
• InChI: InChI=1S/C22H42N6O5/c1-22(2,3)18(20(31)27-13-16(29)10-17(27)19(30)25-4)28(24)12-15(23)11-26-8-6-14(7-9-26)21(32)33-5/h14-18,29H,6-13,23-24H2,1-5H3,(H,25,30)
• InChIKey: NJKFXRWYKKVHHD-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 154.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (CID 167091864) is methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is CNC(=O)C1CC(O)CN1C(=O)C(N(N)CC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C.

What is the InChIKey of methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?

The InChIKey is NJKFXRWYKKVHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O5/c1-22(2,3)18(20(31)27-13-16(29)10-17(27)19(30)25-4)28(24)12-15(23)11-26-8-6-14(7-9-26)21(32)33-5/h14-18,29H,6-13,23-24H2,1-5H3,(H,25,30).

What are the key properties of methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?

methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate has a molecular weight of 470.62 g/mol, XLogP of -1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 167091864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).