(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide

C42H75N7O4 — CID 173477183

IUPAC(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)NCCCNCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C42H75N7O4/c1-33(2)17-13-20-36(5)23-14-21-34(3)18-10-11-19-35(4)22-15-24-37(6)26-27-38(50)46-30-16-28-45-31-32-47-40(52)41(53)49-39(51)25-9-7-8-12-29-48-42(43)44/h17-19,23-24,41,45,53H,7-16,20-22,25-32H2,1-6H3,(H,46,50)(H,47,52)(H,49,51)(H4,43,44,48)/b34-18-,35-19+,36-23+,37-24+
InChIKeyYFSQVHPGAXFYLX-YVWGVMTPSA-N
MW742.11 g/mol
LogP6.51
Rot. Bonds31

About (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide

(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide (PubChem CID 173477183) has the molecular formula C42H75N7O4 and a molecular weight of 742.11 g/mol. Its IUPAC name is (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide.

Molecular Properties

Compound Name(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide
PubChem CID173477183
Molecular FormulaC42H75N7O4
Molecular Weight742.11 g/mol
Exact Mass741.59
IUPAC Name(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)NCCCNCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C42H75N7O4/c1-33(2)17-13-20-36(5)23-14-21-34(3)18-10-11-19-35(4)22-15-24-37(6)26-27-38(50)46-30-16-28-45-31-32-47-40(52)41(53)49-39(51)25-9-7-8-12-29-48-42(43)44/h17-19,23-24,41,45,53H,7-16,20-22,25-32H2,1-6H3,(H,46,50)(H,47,52)(H,49,51)(H4,43,44,48)/b34-18-,35-19+,36-23+,37-24+
InChIKeyYFSQVHPGAXFYLX-YVWGVMTPSA-N
XLogP6.51
TPSA183.96 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.11
LogP ≤ 56.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide?
The IUPAC name of (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide (CID 173477183) is (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide.
What is the SMILES notation for (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide?
The canonical SMILES for (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide is CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)NCCCNCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N.
What is the InChIKey of (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide?
The InChIKey is YFSQVHPGAXFYLX-YVWGVMTPSA-N. The full InChI is InChI=1S/C42H75N7O4/c1-33(2)17-13-20-36(5)23-14-21-34(3)18-10-11-19-35(4)22-15-24-37(6)26-27-38(50)46-30-16-28-45-31-32-47-40(52)41(53)49-39(51)25-9-7-8-12-29-48-42(43)44/h17-19,23-24,41,45,53H,7-16,20-22,25-32H2,1-6H3,(H,46,50)(H,47,52)(H,49,51)(H4,43,44,48)/b34-18-,35-19+,36-23+,37-24+.
What are the key properties of (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide?
(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide has a molecular weight of 742.11 g/mol, XLogP of 6.51, 31 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide is sourced from PubChem (CID 173477183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).