N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide

C39H84N12O2 — CID 89341535

IUPACN-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide
SMILESCCC=CCN(CCCCN(CC=CCC)CCCNC(=O)C(CCNCCCN)NCCCN)CCCNC(=O)C(CCNCCN)NCCCN
InChIInChI=1S/C39H84N12O2/c1-3-5-7-30-50(34-14-25-48-38(52)36(46-23-12-19-41)16-27-44-22-11-18-40)32-9-10-33-51(31-8-6-4-2)35-15-26-49-39(53)37(47-24-13-20-42)17-28-45-29-21-43/h5-8,36-37,44-47H,3-4,9-35,40-43H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyXGLCDURCMUOMPA-UHFFFAOYSA-N
MW753.18 g/mol
LogP0.20
Rot. Bonds40

About N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide

N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide (PubChem CID 89341535) has the molecular formula C39H84N12O2 and a molecular weight of 753.18 g/mol. Its IUPAC name is N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide.

Molecular Properties

Compound NameN-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide
PubChem CID89341535
Molecular FormulaC39H84N12O2
Molecular Weight753.18 g/mol
Exact Mass752.68
IUPAC NameN-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide
SMILESCCC=CCN(CCCCN(CC=CCC)CCCNC(=O)C(CCNCCCN)NCCCN)CCCNC(=O)C(CCNCCN)NCCCN
InChIInChI=1S/C39H84N12O2/c1-3-5-7-30-50(34-14-25-48-38(52)36(46-23-12-19-41)16-27-44-22-11-18-40)32-9-10-33-51(31-8-6-4-2)35-15-26-49-39(53)37(47-24-13-20-42)17-28-45-29-21-43/h5-8,36-37,44-47H,3-4,9-35,40-43H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyXGLCDURCMUOMPA-UHFFFAOYSA-N
XLogP0.20
TPSA216.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 50.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide with MolForge

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Related Compounds

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CID 57724911
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CID 57724934

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide?
The IUPAC name of N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide (CID 89341535) is N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide.
What is the SMILES notation for N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide?
The canonical SMILES for N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide is CCC=CCN(CCCCN(CC=CCC)CCCNC(=O)C(CCNCCCN)NCCCN)CCCNC(=O)C(CCNCCN)NCCCN.
What is the InChIKey of N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide?
The InChIKey is XGLCDURCMUOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H84N12O2/c1-3-5-7-30-50(34-14-25-48-38(52)36(46-23-12-19-41)16-27-44-22-11-18-40)32-9-10-33-51(31-8-6-4-2)35-15-26-49-39(53)37(47-24-13-20-42)17-28-45-29-21-43/h5-8,36-37,44-47H,3-4,9-35,40-43H2,1-2H3,(H,48,52)(H,49,53).
What are the key properties of N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide?
N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide has a molecular weight of 753.18 g/mol, XLogP of 0.20, 40 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide is sourced from PubChem (CID 89341535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).