(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide

C46H92N8O4 — CID 101359409

IUPAC(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H92N8O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-32-44(56)52-36-28-40-54(46(58)42(50)30-22-24-34-48)38-26-25-37-53(45(57)41(49)29-21-23-33-47)39-27-35-51-43(55)31-19-6-4-2/h12-13,41-42H,3-11,14-40,47-50H2,1-2H3,(H,51,55)(H,52,56)/b13-12-/t41-,42-/m0/s1
InChIKeyKOGRDQVLNYBBKS-NVIXFXDISA-N
MW821.29 g/mol
LogP6.97
Rot. Bonds42

About (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide

(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide (PubChem CID 101359409) has the molecular formula C46H92N8O4 and a molecular weight of 821.29 g/mol. Its IUPAC name is (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
PubChem CID101359409
Molecular FormulaC46H92N8O4
Molecular Weight821.29 g/mol
Exact Mass820.72
IUPAC Name(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H92N8O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-32-44(56)52-36-28-40-54(46(58)42(50)30-22-24-34-48)38-26-25-37-53(45(57)41(49)29-21-23-33-47)39-27-35-51-43(55)31-19-6-4-2/h12-13,41-42H,3-11,14-40,47-50H2,1-2H3,(H,51,55)(H,52,56)/b13-12-/t41-,42-/m0/s1
InChIKeyKOGRDQVLNYBBKS-NVIXFXDISA-N
XLogP6.97
TPSA202.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.29
LogP ≤ 56.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide with MolForge

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Related Compounds

2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[[(2S)-2,6-diaminohexanoyl]-[(Z)-5-oxoundec-8-enyl]amino]propyl]amino]butyl]amino]propyl]hept-4-enamide
CID 58152574
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 58152588
(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
CID 101145413
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide (CID 101359409) is (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide?
The InChIKey is KOGRDQVLNYBBKS-NVIXFXDISA-N. The full InChI is InChI=1S/C46H92N8O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-32-44(56)52-36-28-40-54(46(58)42(50)30-22-24-34-48)38-26-25-37-53(45(57)41(49)29-21-23-33-47)39-27-35-51-43(55)31-19-6-4-2/h12-13,41-42H,3-11,14-40,47-50H2,1-2H3,(H,51,55)(H,52,56)/b13-12-/t41-,42-/m0/s1.
What are the key properties of (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide?
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide has a molecular weight of 821.29 g/mol, XLogP of 6.97, 42 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide is sourced from PubChem (CID 101359409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).