(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

C31H37N9O6 — CID 155913287

About (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (PubChem CID 155913287) has the molecular formula C31H37N9O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.

Molecular Properties

• Compound Name: (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
• PubChem CID: 155913287
• Molecular Formula: C31H37N9O6
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.29
• IUPAC Name: (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
• SMILES: CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)CCCn2cncn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
• InChI: InChI=1S/C31H37N9O6/c1-20(2)13-25-31-37-26(17-45-31)30(44)35-23(14-21-7-4-3-5-8-21)28(42)33-10-12-39(16-22-15-24(38-46-22)29(43)36-25)27(41)9-6-11-40-19-32-18-34-40/h3-5,7-8,15,17-20,23,25H,6,9-14,16H2,1-2H3,(H,33,42)(H,35,44)(H,36,43)/t23-,25+/m0/s1
• InChIKey: AEMNJADRCDWZDQ-UKILVPOCSA-N
• XLogP: 2.05
• TPSA: 190.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The IUPAC name of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (CID 155913287) is (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.

What is the SMILES notation for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The canonical SMILES for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)CCCn2cncn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2.

What is the InChIKey of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The InChIKey is AEMNJADRCDWZDQ-UKILVPOCSA-N. The full InChI is InChI=1S/C31H37N9O6/c1-20(2)13-25-31-37-26(17-45-31)30(44)35-23(14-21-7-4-3-5-8-21)28(42)33-10-12-39(16-22-15-24(38-46-22)29(43)36-25)27(41)9-6-11-40-19-32-18-34-40/h3-5,7-8,15,17-20,23,25H,6,9-14,16H2,1-2H3,(H,33,42)(H,35,44)(H,36,43)/t23-,25+/m0/s1.

What are the key properties of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione has a molecular weight of 631.69 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is sourced from PubChem (CID 155913287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).