N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide

C16H25N3O5 — CID 145224405

IUPACN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
SMILESC[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1
InChIKeyJZVCGRLRXBOUEG-UJZCVKTISA-N
MW339.39 g/mol
LogP-0.42
Rot. Bonds12

About N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide

N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide (PubChem CID 145224405) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide.

Molecular Properties

Compound NameN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
PubChem CID145224405
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
SMILESC[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1
InChIKeyJZVCGRLRXBOUEG-UJZCVKTISA-N
XLogP-0.42
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The IUPAC name of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide (CID 145224405) is N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide.
What is the SMILES notation for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The canonical SMILES for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide is C[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The InChIKey is JZVCGRLRXBOUEG-UJZCVKTISA-N. The full InChI is InChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1.
What are the key properties of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide has a molecular weight of 339.39 g/mol, XLogP of -0.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide is sourced from PubChem (CID 145224405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).