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

C31H44ClN3O7 — CID 56832824

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

methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 56832824) has the molecular formula C31H44ClN3O7 and a molecular weight of 606.16 g/mol. Its IUPAC name is methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-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-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 56832824
• Molecular Formula: C31H44ClN3O7
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.29
• IUPAC Name: methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CN[C@H](CNC(=O)c1cc(OCCCOC)cc([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C31H44ClN3O7/c1-33-27(15-22-7-5-12-40-21-22)20-35-30(36)25-16-24(18-28(19-25)41-13-6-11-38-2)29(23-8-4-9-26(32)17-23)42-14-10-34-31(37)39-3/h4,8-9,16-19,22,27,29,33H,5-7,10-15,20-21H2,1-3H3,(H,34,37)(H,35,36)/t22-,27+,29-/m1/s1
• InChIKey: YCMGSFIKWNMYKU-KBKXWFDOSA-N
• XLogP: 4.35
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3-methoxypropoxy)-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-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 56832824) is methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-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-(3-methoxypropoxy)-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-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CN[C@H](CNC(=O)c1cc(OCCCOC)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-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is YCMGSFIKWNMYKU-KBKXWFDOSA-N. The full InChI is InChI=1S/C31H44ClN3O7/c1-33-27(15-22-7-5-12-40-21-22)20-35-30(36)25-16-24(18-28(19-25)41-13-6-11-38-2)29(23-8-4-9-26(32)17-23)42-14-10-34-31(37)39-3/h4,8-9,16-19,22,27,29,33H,5-7,10-15,20-21H2,1-3H3,(H,34,37)(H,35,36)/t22-,27+,29-/m1/s1.

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

methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 606.16 g/mol, XLogP of 4.35, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(S)-(3-chlorophenyl)-[3-(3-methoxypropoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 56832824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).