(10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione

C37H44N4O7 — CID 131928336

About (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione

(10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione (PubChem CID 131928336) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione.

Molecular Properties

• Compound Name: (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
• PubChem CID: 131928336
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N2CCC(O)(CO)CC2)NC1=O
• InChI: InChI=1S/C37H44N4O7/c1-24(2)19-30-34(44)40-32(36(46)41-17-15-37(47,23-42)16-18-41)21-26-11-13-28(14-12-26)48-29-10-6-9-27(22-29)33(43)38-31(35(45)39-30)20-25-7-4-3-5-8-25/h3-14,22,24,30-32,42,47H,15-21,23H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)/t30-,31+,32-/m0/s1
• InChIKey: DVPIUKWGWFNSEY-QAXCHELISA-N
• XLogP: 2.74
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione?

The IUPAC name of (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione (CID 131928336) is (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione.

What is the SMILES notation for (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione?

The canonical SMILES for (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N2CCC(O)(CO)CC2)NC1=O.

What is the InChIKey of (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione?

The InChIKey is DVPIUKWGWFNSEY-QAXCHELISA-N. The full InChI is InChI=1S/C37H44N4O7/c1-24(2)19-30-34(44)40-32(36(46)41-17-15-37(47,23-42)16-18-41)21-26-11-13-28(14-12-26)48-29-10-6-9-27(22-29)33(43)38-31(35(45)39-30)20-25-7-4-3-5-8-25/h3-14,22,24,30-32,42,47H,15-21,23H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)/t30-,31+,32-/m0/s1.

What are the key properties of (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione?

(10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione has a molecular weight of 656.78 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione is sourced from PubChem (CID 131928336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).