(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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

C30H38N6O6 — CID 154820079

About (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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 154820079) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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: 154820079
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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)CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@@H](CC(C)C)NC(=O)c2cc(on2)C1
• InChI: InChI=1S/C30H38N6O6/c1-18(2)12-24-30-34-25(17-41-30)29(40)32-22(14-20-8-6-5-7-9-20)27(38)31-10-11-36(26(37)13-19(3)4)16-21-15-23(35-42-21)28(39)33-24/h5-9,15,17-19,22,24H,10-14,16H2,1-4H3,(H,31,38)(H,32,40)(H,33,39)/t22-,24+/m0/s1
• InChIKey: FRMFYDQGLLTPKT-LADGPHEKSA-N
• XLogP: 3.03
• TPSA: 159.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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 154820079) is (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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)CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@@H](CC(C)C)NC(=O)c2cc(on2)C1.

What is the InChIKey of (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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 FRMFYDQGLLTPKT-LADGPHEKSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-18(2)12-24-30-34-25(17-41-30)29(40)32-22(14-20-8-6-5-7-9-20)27(38)31-10-11-36(26(37)13-19(3)4)16-21-15-23(35-42-21)28(39)33-24/h5-9,15,17-19,22,24H,10-14,16H2,1-4H3,(H,31,38)(H,32,40)(H,33,39)/t22-,24+/m0/s1.

What are the key properties of (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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 578.67 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-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 154820079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).