3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate

C36H46N4O8 — CID 118581829

IUPAC3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
SMILESCC(C)(NC(=O)OCCCOC(=O)NCc1ccccc1)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C36H46N4O8/c1-35(2,39-33(43)47-22-12-20-45-31(41)37-25-27-14-7-5-8-15-27)29-18-11-19-30(24-29)36(3,4)40-34(44)48-23-13-21-46-32(42)38-26-28-16-9-6-10-17-28/h5-11,14-19,24H,12-13,20-23,25-26H2,1-4H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyVKRVPWLSWRQREC-UHFFFAOYSA-N
MW662.78 g/mol
LogP6.24
Rot. Bonds16

About 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate

3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate (PubChem CID 118581829) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate.

Molecular Properties

Compound Name3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
PubChem CID118581829
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
SMILESCC(C)(NC(=O)OCCCOC(=O)NCc1ccccc1)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C36H46N4O8/c1-35(2,39-33(43)47-22-12-20-45-31(41)37-25-27-14-7-5-8-15-27)29-18-11-19-30(24-29)36(3,4)40-34(44)48-23-13-21-46-32(42)38-26-28-16-9-6-10-17-28/h5-11,14-19,24H,12-13,20-23,25-26H2,1-4H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyVKRVPWLSWRQREC-UHFFFAOYSA-N
XLogP6.24
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The IUPAC name of 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate (CID 118581829) is 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate.
What is the SMILES notation for 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The canonical SMILES for 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate is CC(C)(NC(=O)OCCCOC(=O)NCc1ccccc1)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The InChIKey is VKRVPWLSWRQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-35(2,39-33(43)47-22-12-20-45-31(41)37-25-27-14-7-5-8-15-27)29-18-11-19-30(24-29)36(3,4)40-34(44)48-23-13-21-46-32(42)38-26-28-16-9-6-10-17-28/h5-11,14-19,24H,12-13,20-23,25-26H2,1-4H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate has a molecular weight of 662.78 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[3-(benzylcarbamoyloxy)propoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate is sourced from PubChem (CID 118581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).