ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C28H42N6O4 — CID 59913371

About ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 59913371) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 59913371
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCCN1CCC(C#N)(NC(=O)[C@H](CCCc2ccccc2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
• InChI: InChI=1S/C28H42N6O4/c1-3-15-33-16-13-28(22-29,14-17-33)32-25(35)24(12-8-11-23-9-6-5-7-10-23)30-26(31-27(36)38-4-2)34-18-20-37-21-19-34/h5-7,9-10,24H,3-4,8,11-21H2,1-2H3,(H,32,35)(H,30,31,36)/t24-/m0/s1
• InChIKey: CCTWEIOEGXUYRV-DEOSSOPVSA-N
• XLogP: 2.70
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 59913371) is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)[C@H](CCCc2ccccc2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1.

What is the InChIKey of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is CCTWEIOEGXUYRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-3-15-33-16-13-28(22-29,14-17-33)32-25(35)24(12-8-11-23-9-6-5-7-10-23)30-26(31-27(36)38-4-2)34-18-20-37-21-19-34/h5-7,9-10,24H,3-4,8,11-21H2,1-2H3,(H,32,35)(H,30,31,36)/t24-/m0/s1.

What are the key properties of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 526.68 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 59913371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).