(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate

C19H26N2O6 — CID 170537140

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1(O)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H26N2O6/c22-15-10-11-16(23)21(15)27-17(24)9-5-4-8-14-20-18(25)19(26)12-6-2-1-3-7-13-19/h26H,1-6,8-12,14H2,(H,20,25)
InChIKeyHWHSLQZYVNFIBM-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.97
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate (PubChem CID 170537140) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate
PubChem CID170537140
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1(O)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H26N2O6/c22-15-10-11-16(23)21(15)27-17(24)9-5-4-8-14-20-18(25)19(26)12-6-2-1-3-7-13-19/h26H,1-6,8-12,14H2,(H,20,25)
InChIKeyHWHSLQZYVNFIBM-UHFFFAOYSA-N
XLogP0.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate (CID 170537140) is (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate is O=C(CCCCCNC(=O)C1(O)C#CCCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate?
The InChIKey is HWHSLQZYVNFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c22-15-10-11-16(23)21(15)27-17(24)9-5-4-8-14-20-18(25)19(26)12-6-2-1-3-7-13-19/h26H,1-6,8-12,14H2,(H,20,25).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate has a molecular weight of 378.43 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(1-hydroxycyclooct-2-yne-1-carbonyl)amino]hexanoate is sourced from PubChem (CID 170537140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).