oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate

C34H55N5O12 — CID 118474329

IUPACoxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate
SMILESO=C(NCCCCCCC1C(=O)N(CCCCCCNC(=O)OCC2CO2)C(=O)N(CCCCCCNC(=O)OCC2CO2)C1=O)OCC1CO1
InChIInChI=1S/C34H55N5O12/c40-29-28(13-7-1-2-8-14-35-31(42)49-22-25-19-46-25)30(41)39(18-12-6-4-10-16-37-33(44)51-24-27-21-48-27)34(45)38(29)17-11-5-3-9-15-36-32(43)50-23-26-20-47-26/h25-28H,1-24H2,(H,35,42)(H,36,43)(H,37,44)
InChIKeyIREONUMESLGWJC-UHFFFAOYSA-N
MW725.84 g/mol
LogP2.84
Rot. Bonds27

About oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate

oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate (PubChem CID 118474329) has the molecular formula C34H55N5O12 and a molecular weight of 725.84 g/mol. Its IUPAC name is oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate
PubChem CID118474329
Molecular FormulaC34H55N5O12
Molecular Weight725.84 g/mol
Exact Mass725.38
IUPAC Nameoxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate
SMILESO=C(NCCCCCCC1C(=O)N(CCCCCCNC(=O)OCC2CO2)C(=O)N(CCCCCCNC(=O)OCC2CO2)C1=O)OCC1CO1
InChIInChI=1S/C34H55N5O12/c40-29-28(13-7-1-2-8-14-35-31(42)49-22-25-19-46-25)30(41)39(18-12-6-4-10-16-37-33(44)51-24-27-21-48-27)34(45)38(29)17-11-5-3-9-15-36-32(43)50-23-26-20-47-26/h25-28H,1-24H2,(H,35,42)(H,36,43)(H,37,44)
InChIKeyIREONUMESLGWJC-UHFFFAOYSA-N
XLogP2.84
TPSA210.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate?
The IUPAC name of oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate (CID 118474329) is oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate.
What is the SMILES notation for oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate?
The canonical SMILES for oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate is O=C(NCCCCCCC1C(=O)N(CCCCCCNC(=O)OCC2CO2)C(=O)N(CCCCCCNC(=O)OCC2CO2)C1=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate?
The InChIKey is IREONUMESLGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O12/c40-29-28(13-7-1-2-8-14-35-31(42)49-22-25-19-46-25)30(41)39(18-12-6-4-10-16-37-33(44)51-24-27-21-48-27)34(45)38(29)17-11-5-3-9-15-36-32(43)50-23-26-20-47-26/h25-28H,1-24H2,(H,35,42)(H,36,43)(H,37,44).
What are the key properties of oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate?
oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate has a molecular weight of 725.84 g/mol, XLogP of 2.84, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl N-[6-[1,3-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl]carbamate is sourced from PubChem (CID 118474329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).