methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C28H36ClF2N3O6 — CID 56833109

About methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 56833109) has the molecular formula C28H36ClF2N3O6 and a molecular weight of 584.06 g/mol. Its IUPAC name is methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 56833109
• Molecular Formula: C28H36ClF2N3O6
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CN[C@H](CNC(=O)c1cc(OC(F)F)cc([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C28H36ClF2N3O6/c1-32-23(11-18-5-4-9-38-17-18)16-34-26(35)21-12-20(14-24(15-21)40-27(30)31)25(19-6-3-7-22(29)13-19)39-10-8-33-28(36)37-2/h3,6-7,12-15,18,23,25,27,32H,4-5,8-11,16-17H2,1-2H3,(H,33,36)(H,34,35)/t18-,23+,25-/m1/s1
• InChIKey: BLDIBZAMJAVCPU-FMNCTDSISA-N
• XLogP: 4.54
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 56833109) is methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CN[C@H](CNC(=O)c1cc(OC(F)F)cc([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1.

What is the InChIKey of methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is BLDIBZAMJAVCPU-FMNCTDSISA-N. The full InChI is InChI=1S/C28H36ClF2N3O6/c1-32-23(11-18-5-4-9-38-17-18)16-34-26(35)21-12-20(14-24(15-21)40-27(30)31)25(19-6-3-7-22(29)13-19)39-10-8-33-28(36)37-2/h3,6-7,12-15,18,23,25,27,32H,4-5,8-11,16-17H2,1-2H3,(H,33,36)(H,34,35)/t18-,23+,25-/m1/s1.

What are the key properties of methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 584.06 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 56833109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).