[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate

C32H47N5O6 — CID 90146547

About [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate

[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate (PubChem CID 90146547) has the molecular formula C32H47N5O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
• PubChem CID: 90146547
• Molecular Formula: C32H47N5O6
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.35
• IUPAC Name: [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
• SMILES: CCOC(=O)OC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)N(CC)CCc2cnc[nH]2)CC1
• InChI: InChI=1S/C32H47N5O6/c1-4-36(18-15-26-22-33-23-34-26)30(39)35-28(21-24-11-13-27(41-3)14-12-24)29(38)37-19-16-32(17-20-37,43-31(40)42-5-2)25-9-7-6-8-10-25/h11-14,22-23,25,28H,4-10,15-21H2,1-3H3,(H,33,34)(H,35,39)
• InChIKey: UKKLJZVNOSMCHW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 126.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate?

The IUPAC name of [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate (CID 90146547) is [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate.

What is the SMILES notation for [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate?

The canonical SMILES for [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)N(CC)CCc2cnc[nH]2)CC1.

What is the InChIKey of [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate?

The InChIKey is UKKLJZVNOSMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O6/c1-4-36(18-15-26-22-33-23-34-26)30(39)35-28(21-24-11-13-27(41-3)14-12-24)29(38)37-19-16-32(17-20-37,43-31(40)42-5-2)25-9-7-6-8-10-25/h11-14,22-23,25,28H,4-10,15-21H2,1-3H3,(H,33,34)(H,35,39).

What are the key properties of [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate?

[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate has a molecular weight of 597.76 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 90146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).