ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid

C43H79N5O7S — CID 144755312

IUPACethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid
SMILESC=C/C=C(\C=C/C)CC(CC(C)C(=O)O)NC.CC.CC.CCCCC(=O)N(C)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C.CNCCCCCC(N)=O
InChIInChI=1S/C18H28N2O4S.C14H23NO2.C7H16N2O.2C2H6/c1-6-7-8-17(23)20(5)15(12(2)3)9-16(24-13(4)22)18-19-14(10-21)11-25-18;1-5-7-12(8-6-2)10-13(15-4)9-11(3)14(16)17;1-9-6-4-2-3-5-7(8)10;2*1-2/h10-12,15-16H,6-9H2,1-5H3;5-8,11,13,15H,1,9-10H2,2-4H3,(H,16,17);9H,2-6H2,1H3,(H2,8,10);2*1-2H3/b;8-6-,12-7+;;;
InChIKeyJQTWCEDGZQUYHB-PCKKPKNKSA-N
MW810.20 g/mol
LogP8.69
Rot. Bonds24

About ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid

ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid (PubChem CID 144755312) has the molecular formula C43H79N5O7S and a molecular weight of 810.20 g/mol. Its IUPAC name is ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid.

Molecular Properties

Compound Nameethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid
PubChem CID144755312
Molecular FormulaC43H79N5O7S
Molecular Weight810.20 g/mol
Exact Mass809.57
IUPAC Nameethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid
SMILESC=C/C=C(\C=C/C)CC(CC(C)C(=O)O)NC.CC.CC.CCCCC(=O)N(C)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C.CNCCCCCC(N)=O
InChIInChI=1S/C18H28N2O4S.C14H23NO2.C7H16N2O.2C2H6/c1-6-7-8-17(23)20(5)15(12(2)3)9-16(24-13(4)22)18-19-14(10-21)11-25-18;1-5-7-12(8-6-2)10-13(15-4)9-11(3)14(16)17;1-9-6-4-2-3-5-7(8)10;2*1-2/h10-12,15-16H,6-9H2,1-5H3;5-8,11,13,15H,1,9-10H2,2-4H3,(H,16,17);9H,2-6H2,1H3,(H2,8,10);2*1-2H3/b;8-6-,12-7+;;;
InChIKeyJQTWCEDGZQUYHB-PCKKPKNKSA-N
XLogP8.69
TPSA181.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.20
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid?
The IUPAC name of ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid (CID 144755312) is ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid.
What is the SMILES notation for ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid?
The canonical SMILES for ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid is C=C/C=C(\C=C/C)CC(CC(C)C(=O)O)NC.CC.CC.CCCCC(=O)N(C)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C.CNCCCCCC(N)=O.
What is the InChIKey of ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid?
The InChIKey is JQTWCEDGZQUYHB-PCKKPKNKSA-N. The full InChI is InChI=1S/C18H28N2O4S.C14H23NO2.C7H16N2O.2C2H6/c1-6-7-8-17(23)20(5)15(12(2)3)9-16(24-13(4)22)18-19-14(10-21)11-25-18;1-5-7-12(8-6-2)10-13(15-4)9-11(3)14(16)17;1-9-6-4-2-3-5-7(8)10;2*1-2/h10-12,15-16H,6-9H2,1-5H3;5-8,11,13,15H,1,9-10H2,2-4H3,(H,16,17);9H,2-6H2,1H3,(H2,8,10);2*1-2H3/b;8-6-,12-7+;;;.
What are the key properties of ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid?
ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid has a molecular weight of 810.20 g/mol, XLogP of 8.69, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide;(6Z)-2-methyl-4-(methylamino)-6-[(Z)-prop-1-enyl]nona-6,8-dienoic acid is sourced from PubChem (CID 144755312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).