4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide

C29H48N2O5 — CID 166924960

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide
SMILESC#CCC(C)(C)OCCC(C)(CC)NC(=O)CCC(C)(CC)OCCC(C)(CC)N1C(=O)C=CC1=O
InChIInChI=1S/C29H48N2O5/c1-10-17-26(5,6)35-21-19-27(7,11-2)30-23(32)16-18-29(9,13-4)36-22-20-28(8,12-3)31-24(33)14-15-25(31)34/h1,14-15H,11-13,16-22H2,2-9H3,(H,30,32)
InChIKeyXDHSOZOXQUZLFQ-UHFFFAOYSA-N
MW504.71 g/mol
LogP4.93
Rot. Bonds17

About 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide

4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide (PubChem CID 166924960) has the molecular formula C29H48N2O5 and a molecular weight of 504.71 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide
PubChem CID166924960
Molecular FormulaC29H48N2O5
Molecular Weight504.71 g/mol
Exact Mass504.36
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide
SMILESC#CCC(C)(C)OCCC(C)(CC)NC(=O)CCC(C)(CC)OCCC(C)(CC)N1C(=O)C=CC1=O
InChIInChI=1S/C29H48N2O5/c1-10-17-26(5,6)35-21-19-27(7,11-2)30-23(32)16-18-29(9,13-4)36-22-20-28(8,12-3)31-24(33)14-15-25(31)34/h1,14-15H,11-13,16-22H2,2-9H3,(H,30,32)
InChIKeyXDHSOZOXQUZLFQ-UHFFFAOYSA-N
XLogP4.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide (CID 166924960) is 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide is C#CCC(C)(C)OCCC(C)(CC)NC(=O)CCC(C)(CC)OCCC(C)(CC)N1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide?
The InChIKey is XDHSOZOXQUZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O5/c1-10-17-26(5,6)35-21-19-27(7,11-2)30-23(32)16-18-29(9,13-4)36-22-20-28(8,12-3)31-24(33)14-15-25(31)34/h1,14-15H,11-13,16-22H2,2-9H3,(H,30,32).
What are the key properties of 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide?
4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide has a molecular weight of 504.71 g/mol, XLogP of 4.93, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrol-1-yl)-3-methylpentoxy]-4-methyl-N-[3-methyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]hexanamide is sourced from PubChem (CID 166924960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).