(5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C33H38N8O4 — CID 131950217

About (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131950217) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

• Compound Name: (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• PubChem CID: 131950217
• Molecular Formula: C33H38N8O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• SMILES: O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)CCCc3c[nH]c4ccccc34)CCN2C(=O)[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C33H38N8O4/c42-30-13-7-15-40-21-25(37-38-40)20-35-32(44)29-22-39(31(43)14-6-10-24-19-34-27-12-5-4-11-26(24)27)16-17-41(29)33(45)28(36-30)18-23-8-2-1-3-9-23/h1-5,8-9,11-12,19,21,28-29,34H,6-7,10,13-18,20,22H2,(H,35,44)(H,36,42)/t28-,29+/m0/s1
• InChIKey: TVKJCCWYCPFBMS-URLMMPGGSA-N
• XLogP: 1.96
• TPSA: 145.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The IUPAC name of (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131950217) is (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

What is the SMILES notation for (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The canonical SMILES for (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)CCCc3c[nH]c4ccccc34)CCN2C(=O)[C@H](Cc2ccccc2)N1.

What is the InChIKey of (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The InChIKey is TVKJCCWYCPFBMS-URLMMPGGSA-N. The full InChI is InChI=1S/C33H38N8O4/c42-30-13-7-15-40-21-25(37-38-40)20-35-32(44)29-22-39(31(43)14-6-10-24-19-34-27-12-5-4-11-26(24)27)16-17-41(29)33(45)28(36-30)18-23-8-2-1-3-9-23/h1-5,8-9,11-12,19,21,28-29,34H,6-7,10,13-18,20,22H2,(H,35,44)(H,36,42)/t28-,29+/m0/s1.

What are the key properties of (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

(5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 610.72 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131950217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).