ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

C32H47FN4O6 — CID 10121512

About ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 10121512) has the molecular formula C32H47FN4O6 and a molecular weight of 602.75 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
• PubChem CID: 10121512
• Molecular Formula: C32H47FN4O6
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.35
• IUPAC Name: ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)OCC)(C3CCCCC3)CC2)C1
• InChI: InChI=1S/C32H47FN4O6/c1-3-42-28(38)22-36-19-16-34-27(21-36)29(39)35-26(20-23-10-12-25(33)13-11-23)30(40)37-17-14-32(15-18-37,31(41)43-4-2)24-8-6-5-7-9-24/h10-13,24,26-27,34H,3-9,14-22H2,1-2H3,(H,35,39)/t26-,27+/m1/s1
• InChIKey: ILWGDJRNRIFKOK-SXOMAYOGSA-N
• XLogP: 2.44
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (CID 10121512) is ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)OCC)(C3CCCCC3)CC2)C1.

What is the InChIKey of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?

The InChIKey is ILWGDJRNRIFKOK-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H47FN4O6/c1-3-42-28(38)22-36-19-16-34-27(21-36)29(39)35-26(20-23-10-12-25(33)13-11-23)30(40)37-17-14-32(15-18-37,31(41)43-4-2)24-8-6-5-7-9-24/h10-13,24,26-27,34H,3-9,14-22H2,1-2H3,(H,35,39)/t26-,27+/m1/s1.

What are the key properties of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?

ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 602.75 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 10121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).