3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide

C83H142N2O8 — CID 102133927

IUPAC3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCOc2cc(C(=O)NCCCCC#C)cc(OCCCCCCCCCCCC)c2OCCCCCCCCCCCC)c1
InChIInChI=1S/C83H142N2O8/c1-7-13-19-25-29-33-37-42-48-56-64-88-76-70-74(82(86)84-62-54-23-17-11-5)72-78(80(76)92-68-60-52-44-39-35-31-27-21-15-9-3)90-66-58-50-46-41-47-51-59-67-91-79-73-75(83(87)85-63-55-24-18-12-6)71-77(89-65-57-49-43-38-34-30-26-20-14-8-2)81(79)93-69-61-53-45-40-36-32-28-22-16-10-4/h5-6,70-73H,7-10,13-69H2,1-4H3,(H,84,86)(H,85,87)
InChIKeyNWBBUIDVZJGVTB-UHFFFAOYSA-N
MW1296.05 g/mol
LogP24.14
Rot. Bonds70

About 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide

3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide (PubChem CID 102133927) has the molecular formula C83H142N2O8 and a molecular weight of 1296.05 g/mol. Its IUPAC name is 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide.

Molecular Properties

Compound Name3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
PubChem CID102133927
Molecular FormulaC83H142N2O8
Molecular Weight1296.05 g/mol
Exact Mass1295.08
IUPAC Name3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCOc2cc(C(=O)NCCCCC#C)cc(OCCCCCCCCCCCC)c2OCCCCCCCCCCCC)c1
InChIInChI=1S/C83H142N2O8/c1-7-13-19-25-29-33-37-42-48-56-64-88-76-70-74(82(86)84-62-54-23-17-11-5)72-78(80(76)92-68-60-52-44-39-35-31-27-21-15-9-3)90-66-58-50-46-41-47-51-59-67-91-79-73-75(83(87)85-63-55-24-18-12-6)71-77(89-65-57-49-43-38-34-30-26-20-14-8-2)81(79)93-69-61-53-45-40-36-32-28-22-16-10-4/h5-6,70-73H,7-10,13-69H2,1-4H3,(H,84,86)(H,85,87)
InChIKeyNWBBUIDVZJGVTB-UHFFFAOYSA-N
XLogP24.14
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds70
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.05
LogP ≤ 524.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
CID 134461868
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
CID 166834577
N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)
CID 160847608
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
CID 87215589
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide?
The IUPAC name of 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide (CID 102133927) is 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide.
What is the SMILES notation for 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide?
The canonical SMILES for 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCOc2cc(C(=O)NCCCCC#C)cc(OCCCCCCCCCCCC)c2OCCCCCCCCCCCC)c1.
What is the InChIKey of 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide?
The InChIKey is NWBBUIDVZJGVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H142N2O8/c1-7-13-19-25-29-33-37-42-48-56-64-88-76-70-74(82(86)84-62-54-23-17-11-5)72-78(80(76)92-68-60-52-44-39-35-31-27-21-15-9-3)90-66-58-50-46-41-47-51-59-67-91-79-73-75(83(87)85-63-55-24-18-12-6)71-77(89-65-57-49-43-38-34-30-26-20-14-8-2)81(79)93-69-61-53-45-40-36-32-28-22-16-10-4/h5-6,70-73H,7-10,13-69H2,1-4H3,(H,84,86)(H,85,87).
What are the key properties of 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide?
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide has a molecular weight of 1296.05 g/mol, XLogP of 24.14, 70 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide is sourced from PubChem (CID 102133927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).