5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide

C67H139N11O2 — CID 90939214

IUPAC5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCNC(=O)C(CCCNCCCN)NCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCCNC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C67H139N11O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58-77(60-43-56-75-66(79)64(73-54-9-6-3)45-38-50-71-52-40-47-68)62-63-78(59-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)61-44-57-76-67(80)65(74-55-42-49-70)46-39-51-72-53-41-48-69/h20-23,64-65,71-74H,4-19,24-63,68-70H2,1-3H3,(H,75,79)(H,76,80)/b22-20-,23-21-
InChIKeyJISXCOXLNCYMCV-YEUCEMRASA-N
MW1130.92 g/mol
LogP12.18
Rot. Bonds67

About 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide

5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide (PubChem CID 90939214) has the molecular formula C67H139N11O2 and a molecular weight of 1130.92 g/mol. Its IUPAC name is 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide.

Molecular Properties

Compound Name5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
PubChem CID90939214
Molecular FormulaC67H139N11O2
Molecular Weight1130.92 g/mol
Exact Mass1130.11
IUPAC Name5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCNC(=O)C(CCCNCCCN)NCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCCNC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C67H139N11O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58-77(60-43-56-75-66(79)64(73-54-9-6-3)45-38-50-71-52-40-47-68)62-63-78(59-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)61-44-57-76-67(80)65(74-55-42-49-70)46-39-51-72-53-41-48-69/h20-23,64-65,71-74H,4-19,24-63,68-70H2,1-3H3,(H,75,79)(H,76,80)/b22-20-,23-21-
InChIKeyJISXCOXLNCYMCV-YEUCEMRASA-N
XLogP12.18
TPSA190.86 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds67
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.92
LogP ≤ 512.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide with MolForge

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Related Compounds

2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane
CID 172594451
5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium
CID 159687020
N'-[2-[2-[2-[2-[3-aminopropyl(octadec-9-enyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N'-octadec-9-enylpropane-1,3-diamine;2,5-bis(3-aminopropylamino)-N-[3-[2-[2-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enyl]amino]propyl]pentanamide;1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine
CID 176521361
2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium
CID 57081297
2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
CID 172946136
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
3-aminopropyl-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamic acid
CID 89258603
3-aminopropyl N-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamate
CID 89258604
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate
CID 140600210
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide?
The IUPAC name of 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide (CID 90939214) is 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide.
What is the SMILES notation for 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide?
The canonical SMILES for 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide is CCCCCCCC/C=C\CCCCCCCCN(CCCNC(=O)C(CCCNCCCN)NCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCCNC(=O)C(CCCNCCCN)NCCCN.
What is the InChIKey of 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide?
The InChIKey is JISXCOXLNCYMCV-YEUCEMRASA-N. The full InChI is InChI=1S/C67H139N11O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58-77(60-43-56-75-66(79)64(73-54-9-6-3)45-38-50-71-52-40-47-68)62-63-78(59-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)61-44-57-76-67(80)65(74-55-42-49-70)46-39-51-72-53-41-48-69/h20-23,64-65,71-74H,4-19,24-63,68-70H2,1-3H3,(H,75,79)(H,76,80)/b22-20-,23-21-.
What are the key properties of 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide?
5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide has a molecular weight of 1130.92 g/mol, XLogP of 12.18, 67 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide is sourced from PubChem (CID 90939214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).