(10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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

C36H42N4O6 — CID 131950487

About (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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 131950487) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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: 131950487
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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[C@@H]2CO)NC1=O
• InChI: InChI=1S/C36H42N4O6/c1-23(2)18-30-34(43)39-32(36(45)40-17-7-11-27(40)22-41)20-25-13-15-28(16-14-25)46-29-12-6-10-26(21-29)33(42)37-31(35(44)38-30)19-24-8-4-3-5-9-24/h3-6,8-10,12-16,21,23,27,30-32,41H,7,11,17-20,22H2,1-2H3,(H,37,42)(H,38,44)(H,39,43)/t27-,30+,31-,32+/m1/s1
• InChIKey: CWGCEGRSYWZHTN-NTUWNYAGSA-N
• XLogP: 3.38
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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 131950487) is (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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[C@@H]2CO)NC1=O.

What is the InChIKey of (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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 CWGCEGRSYWZHTN-NTUWNYAGSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-23(2)18-30-34(43)39-32(36(45)40-17-7-11-27(40)22-41)20-25-13-15-28(16-14-25)46-29-12-6-10-26(21-29)33(42)37-31(35(44)38-30)19-24-8-4-3-5-9-24/h3-6,8-10,12-16,21,23,27,30-32,41H,7,11,17-20,22H2,1-2H3,(H,37,42)(H,38,44)(H,39,43)/t27-,30+,31-,32+/m1/s1.

What are the key properties of (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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-[(2R)-2-(hydroxymethyl)pyrrolidine-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 626.75 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-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 131950487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).