3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate

C41H80N4O8 — CID 177084840

IUPAC3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
SMILESCCCCCCCC(CCC)OC(=O)NCCCOC(=O)CCN(C)CCCN(C)CCC(=O)OCCCNC(=O)OC(CCC)CCCCCCC
InChIInChI=1S/C41H80N4O8/c1-7-11-13-15-17-24-36(22-9-3)52-40(48)42-28-19-34-50-38(46)26-32-44(5)30-21-31-45(6)33-27-39(47)51-35-20-29-43-41(49)53-37(23-10-4)25-18-16-14-12-8-2/h36-37H,7-35H2,1-6H3,(H,42,48)(H,43,49)
InChIKeyWQJNKSKASYHGTR-UHFFFAOYSA-N
MW757.11 g/mol
LogP8.40
Rot. Bonds36

About 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate

3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate (PubChem CID 177084840) has the molecular formula C41H80N4O8 and a molecular weight of 757.11 g/mol. Its IUPAC name is 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate.

Molecular Properties

Compound Name3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
PubChem CID177084840
Molecular FormulaC41H80N4O8
Molecular Weight757.11 g/mol
Exact Mass756.60
IUPAC Name3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
SMILESCCCCCCCC(CCC)OC(=O)NCCCOC(=O)CCN(C)CCCN(C)CCC(=O)OCCCNC(=O)OC(CCC)CCCCCCC
InChIInChI=1S/C41H80N4O8/c1-7-11-13-15-17-24-36(22-9-3)52-40(48)42-28-19-34-50-38(46)26-32-44(5)30-21-31-45(6)33-27-39(47)51-35-20-29-43-41(49)53-37(23-10-4)25-18-16-14-12-8-2/h36-37H,7-35H2,1-6H3,(H,42,48)(H,43,49)
InChIKeyWQJNKSKASYHGTR-UHFFFAOYSA-N
XLogP8.40
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.11
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid
CID 146628583
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643

Frequently Asked Questions

What is the IUPAC name of 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate?
The IUPAC name of 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate (CID 177084840) is 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate.
What is the SMILES notation for 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate?
The canonical SMILES for 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate is CCCCCCCC(CCC)OC(=O)NCCCOC(=O)CCN(C)CCCN(C)CCC(=O)OCCCNC(=O)OC(CCC)CCCCCCC.
What is the InChIKey of 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate?
The InChIKey is WQJNKSKASYHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N4O8/c1-7-11-13-15-17-24-36(22-9-3)52-40(48)42-28-19-34-50-38(46)26-32-44(5)30-21-31-45(6)33-27-39(47)51-35-20-29-43-41(49)53-37(23-10-4)25-18-16-14-12-8-2/h36-37H,7-35H2,1-6H3,(H,42,48)(H,43,49).
What are the key properties of 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate?
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate has a molecular weight of 757.11 g/mol, XLogP of 8.40, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate is sourced from PubChem (CID 177084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).