methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate

C18H31N3O4 — CID 134853093

IUPACmethyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate
SMILES[C-]#[N+]CCCCCC(=O)NCCCNC(=O)CC(C)(C)CC(=O)OC
InChIInChI=1S/C18H31N3O4/c1-18(2,14-17(24)25-4)13-16(23)21-12-8-11-20-15(22)9-6-5-7-10-19-3/h5-14H2,1-2,4H3,(H,20,22)(H,21,23)
InChIKeyJHZPPQCTSPSBRA-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.07
Rot. Bonds13

About methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate

methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 134853093) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate
PubChem CID134853093
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namemethyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate
SMILES[C-]#[N+]CCCCCC(=O)NCCCNC(=O)CC(C)(C)CC(=O)OC
InChIInChI=1S/C18H31N3O4/c1-18(2,14-17(24)25-4)13-16(23)21-12-8-11-20-15(22)9-6-5-7-10-19-3/h5-14H2,1-2,4H3,(H,20,22)(H,21,23)
InChIKeyJHZPPQCTSPSBRA-UHFFFAOYSA-N
XLogP2.07
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate (CID 134853093) is methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate is [C-]#[N+]CCCCCC(=O)NCCCNC(=O)CC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is JHZPPQCTSPSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-18(2,14-17(24)25-4)13-16(23)21-12-8-11-20-15(22)9-6-5-7-10-19-3/h5-14H2,1-2,4H3,(H,20,22)(H,21,23).
What are the key properties of methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 353.46 g/mol, XLogP of 2.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 134853093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).