oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate

C31H54N6O11 — CID 59456238

IUPACoxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)N(CCCCCCNC(=O)OC1CO1)C(=O)NCCCCCCNC(=O)OCC1CO1)OCC1CO1
InChIInChI=1S/C31H54N6O11/c38-27(32-13-7-1-3-9-15-34-29(40)46-21-24-19-43-24)37(18-12-6-5-11-17-36-31(42)48-26-23-45-26)28(39)33-14-8-2-4-10-16-35-30(41)47-22-25-20-44-25/h24-26H,1-23H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
InChIKeyUNKDGICIWZNJMP-UHFFFAOYSA-N
MW686.80 g/mol
LogP2.72
Rot. Bonds26

About oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate

oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate (PubChem CID 59456238) has the molecular formula C31H54N6O11 and a molecular weight of 686.80 g/mol. Its IUPAC name is oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nameoxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
PubChem CID59456238
Molecular FormulaC31H54N6O11
Molecular Weight686.80 g/mol
Exact Mass686.39
IUPAC Nameoxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)N(CCCCCCNC(=O)OC1CO1)C(=O)NCCCCCCNC(=O)OCC1CO1)OCC1CO1
InChIInChI=1S/C31H54N6O11/c38-27(32-13-7-1-3-9-15-34-29(40)46-21-24-19-43-24)37(18-12-6-5-11-17-36-31(42)48-26-23-45-26)28(39)33-14-8-2-4-10-16-35-30(41)47-22-25-20-44-25/h24-26H,1-23H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
InChIKeyUNKDGICIWZNJMP-UHFFFAOYSA-N
XLogP2.72
TPSA214.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxiran-2-ylmethyl N-[6-[[8-(2-butoxyethoxycarbonylamino)octanoyl-[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]carbamoyl]amino]hexyl]carbamate
CID 161131339
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
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
methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate
CID 58030728
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
N-[3-(oxiran-2-yl)propyl]-N-[3-(oxiran-2-yl)propyl-[3-(oxiran-2-yl)propylcarbamoyl]carbamoyl]formamide
CID 139383093
ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
CID 59068735
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
CID 59095543
[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
CID 21463379
oxiran-2-ylmethyl N-silylcarbamate
CID 173486897
bis(oxiran-2-ylmethyl) carbonate
CID 13170402

Frequently Asked Questions

What is the IUPAC name of oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?
The IUPAC name of oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate (CID 59456238) is oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate.
What is the SMILES notation for oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?
The canonical SMILES for oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate is O=C(NCCCCCCNC(=O)N(CCCCCCNC(=O)OC1CO1)C(=O)NCCCCCCNC(=O)OCC1CO1)OCC1CO1.
What is the InChIKey of oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?
The InChIKey is UNKDGICIWZNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N6O11/c38-27(32-13-7-1-3-9-15-34-29(40)46-21-24-19-43-24)37(18-12-6-5-11-17-36-31(42)48-26-23-45-26)28(39)33-14-8-2-4-10-16-35-30(41)47-22-25-20-44-25/h24-26H,1-23H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42).
What are the key properties of oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?
oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate has a molecular weight of 686.80 g/mol, XLogP of 2.72, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-yl N-[6-[bis[6-(oxiran-2-ylmethoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate is sourced from PubChem (CID 59456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).