6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide

C22H31N5O5S — CID 176555739

IUPAC6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
SMILESCC(NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)C(=O)Nc1ccc(CS)nc1
InChIInChI=1S/C22H31N5O5S/c1-16(22(32)26-17-9-10-18(15-33)23-13-17)25-20(30)14-24-19(29)7-4-3-5-11-27(2)21(31)8-6-12-28/h6,8-10,12-13,16,33H,3-5,7,11,14-15H2,1-2H3,(H,24,29)(H,25,30)(H,26,32)/b8-6-
InChIKeyUAUUJXRIYXIQBR-VURMDHGXSA-N
MW477.59 g/mol
LogP0.84
Rot. Bonds14

About 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide

6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide (PubChem CID 176555739) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
PubChem CID176555739
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
SMILESCC(NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)C(=O)Nc1ccc(CS)nc1
InChIInChI=1S/C22H31N5O5S/c1-16(22(32)26-17-9-10-18(15-33)23-13-17)25-20(30)14-24-19(29)7-4-3-5-11-27(2)21(31)8-6-12-28/h6,8-10,12-13,16,33H,3-5,7,11,14-15H2,1-2H3,(H,24,29)(H,25,30)(H,26,32)/b8-6-
InChIKeyUAUUJXRIYXIQBR-VURMDHGXSA-N
XLogP0.84
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide?
The IUPAC name of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide (CID 176555739) is 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide.
What is the SMILES notation for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide?
The canonical SMILES for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide is CC(NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)C(=O)Nc1ccc(CS)nc1.
What is the InChIKey of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide?
The InChIKey is UAUUJXRIYXIQBR-VURMDHGXSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16(22(32)26-17-9-10-18(15-33)23-13-17)25-20(30)14-24-19(29)7-4-3-5-11-27(2)21(31)8-6-12-28/h6,8-10,12-13,16,33H,3-5,7,11,14-15H2,1-2H3,(H,24,29)(H,25,30)(H,26,32)/b8-6-.
What are the key properties of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide?
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide has a molecular weight of 477.59 g/mol, XLogP of 0.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide is sourced from PubChem (CID 176555739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).