2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C28H47N7O5 — CID 10281204

About 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10281204) has the molecular formula C28H47N7O5 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10281204
• Molecular Formula: C28H47N7O5
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.36
• IUPAC Name: 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CC(C)COC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CCC(N)=O)CC1)N1CCOCC1
• InChI: InChI=1S/C28H47N7O5/c1-21(2)19-40-27(38)32-26(35-14-16-39-17-15-35)31-23(18-22-6-4-3-5-7-22)25(37)33-28(20-29)9-12-34(13-10-28)11-8-24(30)36/h21-23H,3-19H2,1-2H3,(H2,30,36)(H,33,37)(H,31,32,38)
• InChIKey: LLTMJSGUKLKMIB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10281204) is 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CC(C)COC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CCC(N)=O)CC1)N1CCOCC1.

What is the InChIKey of 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is LLTMJSGUKLKMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O5/c1-21(2)19-40-27(38)32-26(35-14-16-39-17-15-35)31-23(18-22-6-4-3-5-7-22)25(37)33-28(20-29)9-12-34(13-10-28)11-8-24(30)36/h21-23H,3-19H2,1-2H3,(H2,30,36)(H,33,37)(H,31,32,38).

What are the key properties of 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 561.73 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[N-[1-[[1-(3-amino-3-oxopropyl)-4-cyanopiperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10281204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).