ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C25H44N6O4 — CID 10163593

About ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10163593) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10163593
• Molecular Formula: C25H44N6O4
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.34
• IUPAC Name: ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(C#N)CCCN(CC(C)C)C1)N1CCOCC1
• InChI: InChI=1S/C25H44N6O4/c1-7-35-23(33)28-22(31-11-13-34-14-12-31)27-20(15-24(4,5)6)21(32)29-25(17-26)9-8-10-30(18-25)16-19(2)3/h19-20H,7-16,18H2,1-6H3,(H,29,32)(H,27,28,33)/t20-,25?/m0/s1
• InChIKey: YGJSMTMKNPTLBY-JINQPTGOSA-N
• XLogP: 2.36
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	2.36
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-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10163593) is ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(C#N)CCCN(CC(C)C)C1)N1CCOCC1.

What is the InChIKey of ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is YGJSMTMKNPTLBY-JINQPTGOSA-N. The full InChI is InChI=1S/C25H44N6O4/c1-7-35-23(33)28-22(31-11-13-34-14-12-31)27-20(15-24(4,5)6)21(32)29-25(17-26)9-8-10-30(18-25)16-19(2)3/h19-20H,7-16,18H2,1-6H3,(H,29,32)(H,27,28,33)/t20-,25?/m0/s1.

What are the key properties of ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 492.67 g/mol, XLogP of 2.36, 7 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-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).