methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate

C23H30N4O5 — CID 118581839

IUPACmethyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H30N4O5/c1-27(21(28)24-15-18-8-4-3-5-9-18)12-7-13-32-23(30)26-17-20-11-6-10-19(14-20)16-25-22(29)31-2/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyVVBGSCQBBKQRMO-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.00
Rot. Bonds10

About methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate

methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 118581839) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID118581839
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Namemethyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H30N4O5/c1-27(21(28)24-15-18-8-4-3-5-9-18)12-7-13-32-23(30)26-17-20-11-6-10-19(14-20)16-25-22(29)31-2/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyVVBGSCQBBKQRMO-UHFFFAOYSA-N
XLogP3.00
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 118581839) is methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate is COC(=O)NCc1cccc(CNC(=O)OCCCN(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is VVBGSCQBBKQRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-27(21(28)24-15-18-8-4-3-5-9-18)12-7-13-32-23(30)26-17-20-11-6-10-19(14-20)16-25-22(29)31-2/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[3-[benzylcarbamoyl(methyl)amino]propoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118581839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).