[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate

C19H29N3O7 — CID 137446019

IUPAC[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
SMILESCN(CCC(=O)NCCCCCC(=O)ON(C)C(=O)CCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C19H29N3O7/c1-21(17(26)8-6-14-23)13-11-16(25)20-12-5-3-4-10-19(28)29-22(2)18(27)9-7-15-24/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,20,25)/b8-6-
InChIKeyLDYICNLXUBNHPX-VURMDHGXSA-N
MW411.46 g/mol
LogP0.16
Rot. Bonds14

About [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate

[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate (PubChem CID 137446019) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
PubChem CID137446019
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
SMILESCN(CCC(=O)NCCCCCC(=O)ON(C)C(=O)CCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C19H29N3O7/c1-21(17(26)8-6-14-23)13-11-16(25)20-12-5-3-4-10-19(28)29-22(2)18(27)9-7-15-24/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,20,25)/b8-6-
InChIKeyLDYICNLXUBNHPX-VURMDHGXSA-N
XLogP0.16
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.16
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate (CID 137446019) is [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate is CN(CCC(=O)NCCCCCC(=O)ON(C)C(=O)CCC=O)C(=O)/C=C\C=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate?
The InChIKey is LDYICNLXUBNHPX-VURMDHGXSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-21(17(26)8-6-14-23)13-11-16(25)20-12-5-3-4-10-19(28)29-22(2)18(27)9-7-15-24/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,20,25)/b8-6-.
What are the key properties of [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate?
[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate has a molecular weight of 411.46 g/mol, XLogP of 0.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate is sourced from PubChem (CID 137446019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).