9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid

C28H46N8O6 — CID 123666732

IUPAC9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid
SMILESC=CC1C(=O)NC(C(C)CC)C(=O)NC(C(=O)O)CCCCn2cc(nn2)CC(NC(=O)C(C)NC)C(=O)N1CCC
InChIInChI=1S/C28H46N8O6/c1-7-13-36-22(9-3)25(38)32-23(17(4)8-2)26(39)30-20(28(41)42)12-10-11-14-35-16-19(33-34-35)15-21(27(36)40)31-24(37)18(5)29-6/h9,16-18,20-23,29H,3,7-8,10-15H2,1-2,4-6H3,(H,30,39)(H,31,37)(H,32,38)(H,41,42)
InChIKeyLHKKFISCIDMQLE-UHFFFAOYSA-N
MW590.73 g/mol
LogP-0.01
Rot. Bonds9

About 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid

9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid (PubChem CID 123666732) has the molecular formula C28H46N8O6 and a molecular weight of 590.73 g/mol. Its IUPAC name is 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid.

Molecular Properties

Compound Name9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid
PubChem CID123666732
Molecular FormulaC28H46N8O6
Molecular Weight590.73 g/mol
Exact Mass590.35
IUPAC Name9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid
SMILESC=CC1C(=O)NC(C(C)CC)C(=O)NC(C(=O)O)CCCCn2cc(nn2)CC(NC(=O)C(C)NC)C(=O)N1CCC
InChIInChI=1S/C28H46N8O6/c1-7-13-36-22(9-3)25(38)32-23(17(4)8-2)26(39)30-20(28(41)42)12-10-11-14-35-16-19(33-34-35)15-21(27(36)40)31-24(37)18(5)29-6/h9,16-18,20-23,29H,3,7-8,10-15H2,1-2,4-6H3,(H,30,39)(H,31,37)(H,32,38)(H,41,42)
InChIKeyLHKKFISCIDMQLE-UHFFFAOYSA-N
XLogP-0.01
TPSA187.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.73
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid?
The IUPAC name of 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid (CID 123666732) is 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid.
What is the SMILES notation for 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid?
The canonical SMILES for 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid is C=CC1C(=O)NC(C(C)CC)C(=O)NC(C(=O)O)CCCCn2cc(nn2)CC(NC(=O)C(C)NC)C(=O)N1CCC.
What is the InChIKey of 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid?
The InChIKey is LHKKFISCIDMQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N8O6/c1-7-13-36-22(9-3)25(38)32-23(17(4)8-2)26(39)30-20(28(41)42)12-10-11-14-35-16-19(33-34-35)15-21(27(36)40)31-24(37)18(5)29-6/h9,16-18,20-23,29H,3,7-8,10-15H2,1-2,4-6H3,(H,30,39)(H,31,37)(H,32,38)(H,41,42).
What are the key properties of 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid?
9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid has a molecular weight of 590.73 g/mol, XLogP of -0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid is sourced from PubChem (CID 123666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).