2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

C25H38ClFN4O5 — CID 68716621

About 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (PubChem CID 68716621) has the molecular formula C25H38ClFN4O5 and a molecular weight of 529.05 g/mol. Its IUPAC name is 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68716621
• Molecular Formula: C25H38ClFN4O5
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCO[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C25H38ClFN4O5/c1-28-15-18(14-17-6-3-2-4-7-17)30-24(32)31-11-13-35-21(16-31)23(36-12-10-29-25(33)34)19-8-5-9-20(26)22(19)27/h5,8-9,17-18,21,23,28-29H,2-4,6-7,10-16H2,1H3,(H,30,32)(H,33,34)/t18-,21+,23-/m0/s1
• InChIKey: VOYMTMWDLKCZLM-ZEYPLWLESA-N
• XLogP: 3.77
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (CID 68716621) is 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is CNC[C@H](CC1CCCCC1)NC(=O)N1CCO[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2F)C1.

What is the InChIKey of 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The InChIKey is VOYMTMWDLKCZLM-ZEYPLWLESA-N. The full InChI is InChI=1S/C25H38ClFN4O5/c1-28-15-18(14-17-6-3-2-4-7-17)30-24(32)31-11-13-35-21(16-31)23(36-12-10-29-25(33)34)19-8-5-9-20(26)22(19)27/h5,8-9,17-18,21,23,28-29H,2-4,6-7,10-16H2,1H3,(H,30,32)(H,33,34)/t18-,21+,23-/m0/s1.

What are the key properties of 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid has a molecular weight of 529.05 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68716621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).