methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate

C24H43N3O4 — CID 134853529

IUPACmethyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate
SMILES[C-]#[N+]CCCCCC(=O)NCCCCCCCCCCNC(=O)CC(C)CC(=O)OC
InChIInChI=1S/C24H43N3O4/c1-21(20-24(30)31-3)19-23(29)27-18-14-9-7-5-4-6-8-13-17-26-22(28)15-11-10-12-16-25-2/h21H,4-20H2,1,3H3,(H,26,28)(H,27,29)
InChIKeyZRKBUZIYTXURLV-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.41
Rot. Bonds20

About methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate

methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate (PubChem CID 134853529) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate
PubChem CID134853529
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Namemethyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate
SMILES[C-]#[N+]CCCCCC(=O)NCCCCCCCCCCNC(=O)CC(C)CC(=O)OC
InChIInChI=1S/C24H43N3O4/c1-21(20-24(30)31-3)19-23(29)27-18-14-9-7-5-4-6-8-13-17-26-22(28)15-11-10-12-16-25-2/h21H,4-20H2,1,3H3,(H,26,28)(H,27,29)
InChIKeyZRKBUZIYTXURLV-UHFFFAOYSA-N
XLogP4.41
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.41
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-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate (CID 134853529) is methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate is [C-]#[N+]CCCCCC(=O)NCCCCCCCCCCNC(=O)CC(C)CC(=O)OC.
What is the InChIKey of methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate?
The InChIKey is ZRKBUZIYTXURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-21(20-24(30)31-3)19-23(29)27-18-14-9-7-5-4-6-8-13-17-26-22(28)15-11-10-12-16-25-2/h21H,4-20H2,1,3H3,(H,26,28)(H,27,29).
What are the key properties of methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate?
methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate has a molecular weight of 437.63 g/mol, XLogP of 4.41, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 134853529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).