(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate

C49H85F5N2O6 — CID 142168377

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(CNC(=O)C(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(C)OC(C)(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C49H85F5N2O6/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-59-37-39(60-34-32-30-28-26-18-16-14-12-10-8-2)36-55-48(58)40(56-38(3)62-49(4,5)6)35-41(57)61-47-45(53)43(51)42(50)44(52)46(47)54/h38-40,56H,7-37H2,1-6H3,(H,55,58)
InChIKeyUCISSFKSVLKWTD-UHFFFAOYSA-N
MW893.22 g/mol
LogP13.50
Rot. Bonds40

About (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate

(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate (PubChem CID 142168377) has the molecular formula C49H85F5N2O6 and a molecular weight of 893.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate
PubChem CID142168377
Molecular FormulaC49H85F5N2O6
Molecular Weight893.22 g/mol
Exact Mass892.63
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(CNC(=O)C(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(C)OC(C)(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C49H85F5N2O6/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-59-37-39(60-34-32-30-28-26-18-16-14-12-10-8-2)36-55-48(58)40(56-38(3)62-49(4,5)6)35-41(57)61-47-45(53)43(51)42(50)44(52)46(47)54/h38-40,56H,7-37H2,1-6H3,(H,55,58)
InChIKeyUCISSFKSVLKWTD-UHFFFAOYSA-N
XLogP13.50
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.22
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 134242249
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
CID 134242426
N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide
CID 134242460
tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 134242248
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
CID 160767602
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate
CID 134231627

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate (CID 142168377) is (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCCOCC(CNC(=O)C(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(C)OC(C)(C)C)OCCCCCCCCCCCC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate?
The InChIKey is UCISSFKSVLKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H85F5N2O6/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-59-37-39(60-34-32-30-28-26-18-16-14-12-10-8-2)36-55-48(58)40(56-38(3)62-49(4,5)6)35-41(57)61-47-45(53)43(51)42(50)44(52)46(47)54/h38-40,56H,7-37H2,1-6H3,(H,55,58).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate has a molecular weight of 893.22 g/mol, XLogP of 13.50, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 142168377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).