3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane

C44H80N8O4 — CID 143902014

IUPAC3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane
SMILESCC.CC.CC.CC.NCCNC(CNCCNC(CNCCNC(CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIInChI=1S/C36H56N8O4.4C2H6/c37-14-16-42-30(21-27-1-7-33(45)8-2-27)25-40-17-20-44-32(23-29-5-11-35(47)12-6-29)26-41-18-19-43-31(24-39-15-13-36(38)48)22-28-3-9-34(46)10-4-28;4*1-2/h1-12,30-32,39-47H,13-26,37H2,(H2,38,48);4*1-2H3
InChIKeyWWXMUWIKHDCVPC-UHFFFAOYSA-N
MW785.18 g/mol
LogP4.41
Rot. Bonds26

About 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane

3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane (PubChem CID 143902014) has the molecular formula C44H80N8O4 and a molecular weight of 785.18 g/mol. Its IUPAC name is 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane.

Molecular Properties

Compound Name3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane
PubChem CID143902014
Molecular FormulaC44H80N8O4
Molecular Weight785.18 g/mol
Exact Mass784.63
IUPAC Name3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane
SMILESCC.CC.CC.CC.NCCNC(CNCCNC(CNCCNC(CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIInChI=1S/C36H56N8O4.4C2H6/c37-14-16-42-30(21-27-1-7-33(45)8-2-27)25-40-17-20-44-32(23-29-5-11-35(47)12-6-29)26-41-18-19-43-31(24-39-15-13-36(38)48)22-28-3-9-34(46)10-4-28;4*1-2/h1-12,30-32,39-47H,13-26,37H2,(H2,38,48);4*1-2H3
InChIKeyWWXMUWIKHDCVPC-UHFFFAOYSA-N
XLogP4.41
TPSA201.98 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.18
LogP ≤ 54.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane with MolForge

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Related Compounds

3-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
CID 143901996
3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;bis(4-methylphenol)
CID 143901993
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
CID 46878881
3-[(4-hydroxyphenyl)methylamino]propanamide
CID 43553347
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
ethane;2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide
CID 142338816
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
N'-[(2R)-5-amino-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]butanediamide
CID 174299617
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane?
The IUPAC name of 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane (CID 143902014) is 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane.
What is the SMILES notation for 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane?
The canonical SMILES for 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane is CC.CC.CC.CC.NCCNC(CNCCNC(CNCCNC(CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1.
What is the InChIKey of 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane?
The InChIKey is WWXMUWIKHDCVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O4.4C2H6/c37-14-16-42-30(21-27-1-7-33(45)8-2-27)25-40-17-20-44-32(23-29-5-11-35(47)12-6-29)26-41-18-19-43-31(24-39-15-13-36(38)48)22-28-3-9-34(46)10-4-28;4*1-2/h1-12,30-32,39-47H,13-26,37H2,(H2,38,48);4*1-2H3.
What are the key properties of 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane?
3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane has a molecular weight of 785.18 g/mol, XLogP of 4.41, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[[2-[2-[[2-(2-aminoethylamino)-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]ethylamino]-3-(4-hydroxyphenyl)propyl]amino]propanamide;ethane is sourced from PubChem (CID 143902014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).