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

C28H48N6O4 — CID 10230302

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

ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10230302) has the molecular formula C28H48N6O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10230302
• Molecular Formula: C28H48N6O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.37
• IUPAC Name: ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C2CCC(C)(C)CC2)C1)N1CCOCC1
• InChI: InChI=1S/C28H48N6O4/c1-7-38-25(36)31-24(33-14-16-37-17-15-33)30-22(18-26(2,3)4)23(35)32-28(19-29)12-13-34(20-28)21-8-10-27(5,6)11-9-21/h21-22H,7-18,20H2,1-6H3,(H,32,35)(H,30,31,36)
• InChIKey: UVIGZRXIULAKFF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	3.28
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-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10230302) is ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

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

The canonical SMILES for ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C2CCC(C)(C)CC2)C1)N1CCOCC1.

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

The InChIKey is UVIGZRXIULAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O4/c1-7-38-25(36)31-24(33-14-16-37-17-15-33)30-22(18-26(2,3)4)23(35)32-28(19-29)12-13-34(20-28)21-8-10-27(5,6)11-9-21/h21-22H,7-18,20H2,1-6H3,(H,32,35)(H,30,31,36).

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

ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 3.28, 6 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-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10230302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).