3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate

C36H48N6O6 — CID 118581834

IUPAC3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCN(CCCOC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H48N6O6/c1-41(33(43)37-20-18-29-12-5-3-6-13-29)22-10-24-47-35(45)39-27-31-16-9-17-32(26-31)28-40-36(46)48-25-11-23-42(2)34(44)38-21-19-30-14-7-4-8-15-30/h3-9,12-17,26H,10-11,18-25,27-28H2,1-2H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeySBILPKNGBCKYTB-UHFFFAOYSA-N
MW660.82 g/mol
LogP4.69
Rot. Bonds18

About 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate

3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 118581834) has the molecular formula C36H48N6O6 and a molecular weight of 660.82 g/mol. Its IUPAC name is 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID118581834
Molecular FormulaC36H48N6O6
Molecular Weight660.82 g/mol
Exact Mass660.36
IUPAC Name3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCN(CCCOC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H48N6O6/c1-41(33(43)37-20-18-29-12-5-3-6-13-29)22-10-24-47-35(45)39-27-31-16-9-17-32(26-31)28-40-36(46)48-25-11-23-42(2)34(44)38-21-19-30-14-7-4-8-15-30/h3-9,12-17,26H,10-11,18-25,27-28H2,1-2H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeySBILPKNGBCKYTB-UHFFFAOYSA-N
XLogP4.69
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.82
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 118581834) is 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate is CN(CCCOC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCCc2ccccc2)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is SBILPKNGBCKYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O6/c1-41(33(43)37-20-18-29-12-5-3-6-13-29)22-10-24-47-35(45)39-27-31-16-9-17-32(26-31)28-40-36(46)48-25-11-23-42(2)34(44)38-21-19-30-14-7-4-8-15-30/h3-9,12-17,26H,10-11,18-25,27-28H2,1-2H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 660.82 g/mol, XLogP of 4.69, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylethylcarbamoyl)amino]propyl N-[[3-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118581834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).