(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide

C28H42N2O3S — CID 89214772

IUPAC(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide
SMILESC=C/C=C(\C=C(\C)CC)C/C=C\C(=C/C=C)NC(=O)C(/C=C\CNS(=O)(=O)C(C)(C)C)=C/CC
InChIInChI=1S/C28H42N2O3S/c1-9-15-24(22-23(5)12-4)18-13-20-26(17-11-3)30-27(31)25(16-10-2)19-14-21-29-34(32,33)28(6,7)8/h9,11,13-17,19-20,22,29H,1,3,10,12,18,21H2,2,4-8H3,(H,30,31)/b19-14-,20-13-,23-22-,24-15-,25-16+,26-17+
InChIKeyDSFAARSFFXFSQU-AANGJIQCSA-N
MW486.72 g/mol
LogP6.20
Rot. Bonds14

About (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide

(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide (PubChem CID 89214772) has the molecular formula C28H42N2O3S and a molecular weight of 486.72 g/mol. Its IUPAC name is (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide
PubChem CID89214772
Molecular FormulaC28H42N2O3S
Molecular Weight486.72 g/mol
Exact Mass486.29
IUPAC Name(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide
SMILESC=C/C=C(\C=C(\C)CC)C/C=C\C(=C/C=C)NC(=O)C(/C=C\CNS(=O)(=O)C(C)(C)C)=C/CC
InChIInChI=1S/C28H42N2O3S/c1-9-15-24(22-23(5)12-4)18-13-20-26(17-11-3)30-27(31)25(16-10-2)19-14-21-29-34(32,33)28(6,7)8/h9,11,13-17,19-20,22,29H,1,3,10,12,18,21H2,2,4-8H3,(H,30,31)/b19-14-,20-13-,23-22-,24-15-,25-16+,26-17+
InChIKeyDSFAARSFFXFSQU-AANGJIQCSA-N
XLogP6.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide?
The IUPAC name of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide (CID 89214772) is (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide?
The canonical SMILES for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide is C=C/C=C(\C=C(\C)CC)C/C=C\C(=C/C=C)NC(=O)C(/C=C\CNS(=O)(=O)C(C)(C)C)=C/CC.
What is the InChIKey of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide?
The InChIKey is DSFAARSFFXFSQU-AANGJIQCSA-N. The full InChI is InChI=1S/C28H42N2O3S/c1-9-15-24(22-23(5)12-4)18-13-20-26(17-11-3)30-27(31)25(16-10-2)19-14-21-29-34(32,33)28(6,7)8/h9,11,13-17,19-20,22,29H,1,3,10,12,18,21H2,2,4-8H3,(H,30,31)/b19-14-,20-13-,23-22-,24-15-,25-16+,26-17+.
What are the key properties of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide?
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide has a molecular weight of 486.72 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide is sourced from PubChem (CID 89214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).