4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate

C50H98N8O8 — CID 20789752

IUPAC4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
SMILESCCCCCCCNC(=O)N(CCCCCCNC(=O)OCCCCOC(=O)NCCCCCCN(C(=O)NCCCCCCC)C(=O)NCCCCCCC)C(=O)NCCCCCCC
InChIInChI=1S/C50H98N8O8/c1-5-9-13-17-25-35-51-45(59)57(46(60)52-36-26-18-14-10-6-2)41-31-23-21-29-39-55-49(63)65-43-33-34-44-66-50(64)56-40-30-22-24-32-42-58(47(61)53-37-27-19-15-11-7-3)48(62)54-38-28-20-16-12-8-4/h5-44H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
InChIKeyMJNFQORIGVLGGD-UHFFFAOYSA-N
MW939.38 g/mol
LogP11.66
Rot. Bonds43

About 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate

4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate (PubChem CID 20789752) has the molecular formula C50H98N8O8 and a molecular weight of 939.38 g/mol. Its IUPAC name is 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate.

Molecular Properties

Compound Name4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
PubChem CID20789752
Molecular FormulaC50H98N8O8
Molecular Weight939.38 g/mol
Exact Mass938.75
IUPAC Name4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
SMILESCCCCCCCNC(=O)N(CCCCCCNC(=O)OCCCCOC(=O)NCCCCCCN(C(=O)NCCCCCCC)C(=O)NCCCCCCC)C(=O)NCCCCCCC
InChIInChI=1S/C50H98N8O8/c1-5-9-13-17-25-35-51-45(59)57(46(60)52-36-26-18-14-10-6-2)41-31-23-21-29-39-55-49(63)65-43-33-34-44-66-50(64)56-40-30-22-24-32-42-58(47(61)53-37-27-19-15-11-7-3)48(62)54-38-28-20-16-12-8-4/h5-44H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
InChIKeyMJNFQORIGVLGGD-UHFFFAOYSA-N
XLogP11.66
TPSA199.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.38
LogP ≤ 511.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
decoxycarbonyl(pentyl)carbamic acid;decyl N-pentylcarbamate
CID 173281202
hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
CID 173264121
azane;octyl N-octylcarbamate
CID 175531380
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
2-hydroxyethyl N-heptylcarbamate
CID 124705283
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate?
The IUPAC name of 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate (CID 20789752) is 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate.
What is the SMILES notation for 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate?
The canonical SMILES for 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate is CCCCCCCNC(=O)N(CCCCCCNC(=O)OCCCCOC(=O)NCCCCCCN(C(=O)NCCCCCCC)C(=O)NCCCCCCC)C(=O)NCCCCCCC.
What is the InChIKey of 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate?
The InChIKey is MJNFQORIGVLGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N8O8/c1-5-9-13-17-25-35-51-45(59)57(46(60)52-36-26-18-14-10-6-2)41-31-23-21-29-39-55-49(63)65-43-33-34-44-66-50(64)56-40-30-22-24-32-42-58(47(61)53-37-27-19-15-11-7-3)48(62)54-38-28-20-16-12-8-4/h5-44H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64).
What are the key properties of 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate?
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate has a molecular weight of 939.38 g/mol, XLogP of 11.66, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate is sourced from PubChem (CID 20789752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).