(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione

C30H40N8O3 — CID 137344137

About (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione

(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione (PubChem CID 137344137) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione.

Molecular Properties

• Compound Name: (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
• PubChem CID: 137344137
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
• SMILES: CC(C)C[C@H]1NC(=O)CCCN(Cc2ccccn2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
• InChI: InChI=1S/C30H40N8O3/c1-21(2)18-25-30(41)33-22(3)29-35-28(23-10-5-4-6-11-23)36-38(29)20-27(40)32-15-17-37(16-9-13-26(39)34-25)19-24-12-7-8-14-31-24/h4-8,10-12,14,21-22,25H,9,13,15-20H2,1-3H3,(H,32,40)(H,33,41)(H,34,39)/t22-,25+/m0/s1
• InChIKey: LEYDKVUBEOBJMF-WIOPSUGQSA-N
• XLogP: 2.46
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione?

The IUPAC name of (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione (CID 137344137) is (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione.

What is the SMILES notation for (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione?

The canonical SMILES for (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione is CC(C)C[C@H]1NC(=O)CCCN(Cc2ccccn2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.

What is the InChIKey of (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione?

The InChIKey is LEYDKVUBEOBJMF-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-21(2)18-25-30(41)33-22(3)29-35-28(23-10-5-4-6-11-23)36-38(29)20-27(40)32-15-17-37(16-9-13-26(39)34-25)19-24-12-7-8-14-31-24/h4-8,10-12,14,21-22,25H,9,13,15-20H2,1-3H3,(H,32,40)(H,33,41)(H,34,39)/t22-,25+/m0/s1.

What are the key properties of (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione?

(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione has a molecular weight of 560.70 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione is sourced from PubChem (CID 137344137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).