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

C22H41N5O4 — CID 163386464

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

methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (PubChem CID 163386464) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
• PubChem CID: 163386464
• Molecular Formula: C22H41N5O4
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.32
• IUPAC Name: methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
• SMILES: CNC(=O)C1CCCN1C(=O)[C@@H](NCC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
• InChI: InChI=1S/C22H41N5O4/c1-22(2,3)18(20(29)27-10-6-7-17(27)19(28)24-4)25-13-16(23)14-26-11-8-15(9-12-26)21(30)31-5/h15-18,25H,6-14,23H2,1-5H3,(H,24,28)/t16?,17?,18-/m1/s1
• InChIKey: WJIURCCCYZDKQJ-DAWZGUTISA-N
• XLogP: -0.06
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (CID 163386464) is methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.

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

The canonical SMILES for methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is CNC(=O)C1CCCN1C(=O)[C@@H](NCC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C.

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

The InChIKey is WJIURCCCYZDKQJ-DAWZGUTISA-N. The full InChI is InChI=1S/C22H41N5O4/c1-22(2,3)18(20(29)27-10-6-7-17(27)19(28)24-4)25-13-16(23)14-26-11-8-15(9-12-26)21(30)31-5/h15-18,25H,6-14,23H2,1-5H3,(H,24,28)/t16?,17?,18-/m1/s1.

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

methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate has a molecular weight of 439.60 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 163386464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).