ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C26H44N6O4 — CID 69415770

About ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 69415770) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 69415770
• Molecular Formula: C26H44N6O4
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.34
• IUPAC Name: ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1
• InChI: InChI=1S/C26H44N6O4/c1-4-36-25(34)29-24(32-12-14-35-15-13-32)28-22(16-20(2)3)23(33)30-26(18-27)10-11-31(19-26)17-21-8-6-5-7-9-21/h20-22H,4-17,19H2,1-3H3,(H,30,33)(H,28,29,34)
• InChIKey: FHPRSRPYHPKZGP-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	2.50
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-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 69415770) is ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1.

What is the InChIKey of ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is FHPRSRPYHPKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-4-36-25(34)29-24(32-12-14-35-15-13-32)28-22(16-20(2)3)23(33)30-26(18-27)10-11-31(19-26)17-21-8-6-5-7-9-21/h20-22H,4-17,19H2,1-3H3,(H,30,33)(H,28,29,34).

What are the key properties of ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 504.68 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 69415770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).