[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

C29H37FN4O5 — CID 10302407

About [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 10302407) has the molecular formula C29H37FN4O5 and a molecular weight of 540.64 g/mol. Its IUPAC name is [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• PubChem CID: 10302407
• Molecular Formula: C29H37FN4O5
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• SMILES: NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(COC(=O)N2CCN(CCO)CC2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C29H37FN4O5/c30-23-11-9-22(10-12-23)26(27(31)36)32-28(37)25-4-2-1-3-24(25)21-7-5-20(6-8-21)19-39-29(38)34-15-13-33(14-16-34)17-18-35/h5-12,24-26,35H,1-4,13-19H2,(H2,31,36)(H,32,37)/t24-,25+,26-/m0/s1
• InChIKey: AMCPBDKGOPIQSS-NXCFDTQHSA-N
• XLogP: 2.69
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The IUPAC name of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 10302407) is [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

What is the SMILES notation for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The canonical SMILES for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(COC(=O)N2CCN(CCO)CC2)cc1)c1ccc(F)cc1.

What is the InChIKey of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The InChIKey is AMCPBDKGOPIQSS-NXCFDTQHSA-N. The full InChI is InChI=1S/C29H37FN4O5/c30-23-11-9-22(10-12-23)26(27(31)36)32-28(37)25-4-2-1-3-24(25)21-7-5-20(6-8-21)19-39-29(38)34-15-13-33(14-16-34)17-18-35/h5-12,24-26,35H,1-4,13-19H2,(H2,31,36)(H,32,37)/t24-,25+,26-/m0/s1.

What are the key properties of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?

[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 10302407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).