[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate

C27H54N2O5 — CID 171814681

IUPAC[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(O)CNCCCCN(C(=O)OC)C(C)(C)C
InChIInChI=1S/C27H54N2O5/c1-6-7-8-9-10-11-12-13-14-19-25(31)34-22-17-18-24(30)23-28-20-15-16-21-29(26(32)33-5)27(2,3)4/h24,28,30H,6-23H2,1-5H3
InChIKeyWJRORDVPBOUYJM-UHFFFAOYSA-N
MW486.74 g/mol
LogP5.83
Rot. Bonds21

About [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate

[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate (PubChem CID 171814681) has the molecular formula C27H54N2O5 and a molecular weight of 486.74 g/mol. Its IUPAC name is [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate.

Molecular Properties

Compound Name[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate
PubChem CID171814681
Molecular FormulaC27H54N2O5
Molecular Weight486.74 g/mol
Exact Mass486.40
IUPAC Name[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(O)CNCCCCN(C(=O)OC)C(C)(C)C
InChIInChI=1S/C27H54N2O5/c1-6-7-8-9-10-11-12-13-14-19-25(31)34-22-17-18-24(30)23-28-20-15-16-21-29(26(32)33-5)27(2,3)4/h24,28,30H,6-23H2,1-5H3
InChIKeyWJRORDVPBOUYJM-UHFFFAOYSA-N
XLogP5.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate
CID 171564186
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
12-hydroxyoctadecyl octadecanoate
CID 87534486

Frequently Asked Questions

What is the IUPAC name of [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate?
The IUPAC name of [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate (CID 171814681) is [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate.
What is the SMILES notation for [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate?
The canonical SMILES for [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate is CCCCCCCCCCCC(=O)OCCCC(O)CNCCCCN(C(=O)OC)C(C)(C)C.
What is the InChIKey of [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate?
The InChIKey is WJRORDVPBOUYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O5/c1-6-7-8-9-10-11-12-13-14-19-25(31)34-22-17-18-24(30)23-28-20-15-16-21-29(26(32)33-5)27(2,3)4/h24,28,30H,6-23H2,1-5H3.
What are the key properties of [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate?
[5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate has a molecular weight of 486.74 g/mol, XLogP of 5.83, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[tert-butyl(methoxycarbonyl)amino]butylamino]-4-hydroxypentyl] dodecanoate is sourced from PubChem (CID 171814681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).