methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate

C22H28N4O5 — CID 118581838

IUPACmethyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCCCNC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H28N4O5/c1-30-21(28)25-15-18-9-5-10-19(13-18)16-26-22(29)31-12-6-11-23-20(27)24-14-17-7-3-2-4-8-17/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,25,28)(H,26,29)(H2,23,24,27)
InChIKeyCJYDKDXHQQJWDT-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.66
Rot. Bonds10

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

methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 118581838) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID118581838
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namemethyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCCCNC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H28N4O5/c1-30-21(28)25-15-18-9-5-10-19(13-18)16-26-22(29)31-12-6-11-23-20(27)24-14-17-7-3-2-4-8-17/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,25,28)(H,26,29)(H2,23,24,27)
InChIKeyCJYDKDXHQQJWDT-UHFFFAOYSA-N
XLogP2.66
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
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-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 118581838) is methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate is COC(=O)NCc1cccc(CNC(=O)OCCCNC(=O)NCc2ccccc2)c1.
What is the InChIKey of methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is CJYDKDXHQQJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-30-21(28)25-15-18-9-5-10-19(13-18)16-26-22(29)31-12-6-11-23-20(27)24-14-17-7-3-2-4-8-17/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,25,28)(H,26,29)(H2,23,24,27).
What are the key properties of methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[3-(benzylcarbamoylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118581838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).