(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione

C27H32N6O4 — CID 131894754

About (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione

(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione (PubChem CID 131894754) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
• PubChem CID: 131894754
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
• SMILES: CC(C)C[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C27H32N6O4/c1-18(2)13-23-27(36)30-24(14-19-7-4-3-5-8-19)26(35)28-16-21-17-33(32-31-21)11-12-37-22-10-6-9-20(15-22)25(34)29-23/h3-10,15,17-18,23-24H,11-14,16H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)/t23-,24+/m0/s1
• InChIKey: OGQINSVVRZTNBR-BJKOFHAPSA-N
• XLogP: 1.86
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?

The IUPAC name of (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione (CID 131894754) is (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione.

What is the SMILES notation for (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?

The canonical SMILES for (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione is CC(C)C[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?

The InChIKey is OGQINSVVRZTNBR-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18(2)13-23-27(36)30-24(14-19-7-4-3-5-8-19)26(35)28-16-21-17-33(32-31-21)11-12-37-22-10-6-9-20(15-22)25(34)29-23/h3-10,15,17-18,23-24H,11-14,16H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)/t23-,24+/m0/s1.

What are the key properties of (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?

(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione has a molecular weight of 504.59 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione is sourced from PubChem (CID 131894754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).