(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C26H38N4O6 — CID 133078463

About (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078463) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 133078463
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCC(CO)C2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C26H38N4O6/c1-17(2)13-20-25(34)29(3)11-12-36-22-9-5-4-8-19(22)24(33)28-21(14-23(32)27-20)26(35)30-10-6-7-18(15-30)16-31/h4-5,8-9,17-18,20-21,31H,6-7,10-16H2,1-3H3,(H,27,32)(H,28,33)/t18?,20-,21-/m0/s1
• InChIKey: HKFUSTIZLVQQEZ-LLQWEQGGSA-N
• XLogP: 0.79
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The IUPAC name of (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078463) is (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

What is the SMILES notation for (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCC(CO)C2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is HKFUSTIZLVQQEZ-LLQWEQGGSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-17(2)13-20-25(34)29(3)11-12-36-22-9-5-4-8-19(22)24(33)28-21(14-23(32)27-20)26(35)30-10-6-7-18(15-30)16-31/h4-5,8-9,17-18,20-21,31H,6-7,10-16H2,1-3H3,(H,27,32)(H,28,33)/t18?,20-,21-/m0/s1.

What are the key properties of (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 502.61 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).