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

C29H41N3O5 — CID 143914772

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

methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate (PubChem CID 143914772) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate
• PubChem CID: 143914772
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate
• SMILES: CN[C@H](CNC(=O)c1ccc(C)c(C(OCCNC(=O)OC)c2cccc(C)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C29H41N3O5/c1-20-7-5-9-23(15-20)27(37-14-12-31-29(34)35-4)26-17-24(11-10-21(26)2)28(33)32-18-25(30-3)16-22-8-6-13-36-19-22/h5,7,9-11,15,17,22,25,27,30H,6,8,12-14,16,18-19H2,1-4H3,(H,31,34)(H,32,33)/t22-,25+,27?/m1/s1
• InChIKey: ZLIPVKVZNKXZEG-VHHDRZGZSA-N
• XLogP: 3.90
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate (CID 143914772) is methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate is CN[C@H](CNC(=O)c1ccc(C)c(C(OCCNC(=O)OC)c2cccc(C)c2)c1)C[C@H]1CCCOC1.

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

The InChIKey is ZLIPVKVZNKXZEG-VHHDRZGZSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-20-7-5-9-23(15-20)27(37-14-12-31-29(34)35-4)26-17-24(11-10-21(26)2)28(33)32-18-25(30-3)16-22-8-6-13-36-19-22/h5,7,9-11,15,17,22,25,27,30H,6,8,12-14,16,18-19H2,1-4H3,(H,31,34)(H,32,33)/t22-,25+,27?/m1/s1.

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

methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 143914772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).