(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate

C26H36N4O7 — CID 146381955

IUPAC(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate
SMILESCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)30-20(14-22(27)31)25(34)29-17(3)15-28-26(35)36-18-10-11-19-16(2)12-24(33)37-21(19)13-18/h10-13,17,20H,4-9,14-15H2,1-3H3,(H2,27,31)(H,28,35)(H,29,34)(H,30,32)
InChIKeyBUAIXOIREMXTQW-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.42
Rot. Bonds14

About (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate

(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate (PubChem CID 146381955) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate
PubChem CID146381955
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate
SMILESCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)30-20(14-22(27)31)25(34)29-17(3)15-28-26(35)36-18-10-11-19-16(2)12-24(33)37-21(19)13-18/h10-13,17,20H,4-9,14-15H2,1-3H3,(H2,27,31)(H,28,35)(H,29,34)(H,30,32)
InChIKeyBUAIXOIREMXTQW-UHFFFAOYSA-N
XLogP2.42
TPSA169.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate (CID 146381955) is (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate is CCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?
The InChIKey is BUAIXOIREMXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)30-20(14-22(27)31)25(34)29-17(3)15-28-26(35)36-18-10-11-19-16(2)12-24(33)37-21(19)13-18/h10-13,17,20H,4-9,14-15H2,1-3H3,(H2,27,31)(H,28,35)(H,29,34)(H,30,32).
What are the key properties of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?
(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate is sourced from PubChem (CID 146381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).