methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate

C28H52N4O6 — CID 58030728

IUPACmethyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCN(C(=O)NCCCCCCCC(C)=O)C(=O)NCCCCCCCC(C)=O
InChIInChI=1S/C28H52N4O6/c1-24(33)18-12-6-4-8-14-20-29-26(35)32(23-17-11-10-16-22-31-28(37)38-3)27(36)30-21-15-9-5-7-13-19-25(2)34/h4-23H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)
InChIKeyYSQHKJWAGLHTPX-UHFFFAOYSA-N
MW540.75 g/mol
LogP5.48
Rot. Bonds23

About methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate

methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate (PubChem CID 58030728) has the molecular formula C28H52N4O6 and a molecular weight of 540.75 g/mol. Its IUPAC name is methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate
PubChem CID58030728
Molecular FormulaC28H52N4O6
Molecular Weight540.75 g/mol
Exact Mass540.39
IUPAC Namemethyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCN(C(=O)NCCCCCCCC(C)=O)C(=O)NCCCCCCCC(C)=O
InChIInChI=1S/C28H52N4O6/c1-24(33)18-12-6-4-8-14-20-29-26(35)32(23-17-11-10-16-22-31-28(37)38-3)27(36)30-21-15-9-5-7-13-19-25(2)34/h4-23H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)
InChIKeyYSQHKJWAGLHTPX-UHFFFAOYSA-N
XLogP5.48
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
N-(8-oxononyl)acetamide
CID 58114719
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
methyl N-[12-(methylamino)dodecyl]carbamate
CID 158871093
methyl N-nonylcarbamate
CID 5102101
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate?
The IUPAC name of methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate (CID 58030728) is methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate.
What is the SMILES notation for methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate?
The canonical SMILES for methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate is COC(=O)NCCCCCCN(C(=O)NCCCCCCCC(C)=O)C(=O)NCCCCCCCC(C)=O.
What is the InChIKey of methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate?
The InChIKey is YSQHKJWAGLHTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O6/c1-24(33)18-12-6-4-8-14-20-29-26(35)32(23-17-11-10-16-22-31-28(37)38-3)27(36)30-21-15-9-5-7-13-19-25(2)34/h4-23H2,1-3H3,(H,29,35)(H,30,36)(H,31,37).
What are the key properties of methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate?
methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate has a molecular weight of 540.75 g/mol, XLogP of 5.48, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[bis(8-oxononylcarbamoyl)amino]hexyl]carbamate is sourced from PubChem (CID 58030728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).