(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C37H44N8O4 — CID 166617516

About (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617516) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166617516
• Molecular Formula: C37H44N8O4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.35
• IUPAC Name: (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)Cc1nc(-c3ccccc3)oc1C)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
• InChI: InChI=1S/C37H44N8O4/c1-23(2)19-31-35-39-25(4)43-45(35)18-17-44(34(47)21-30-24(3)49-37(42-30)26-11-6-5-7-12-26)16-10-15-33(46)40-32(36(48)41-31)20-27-22-38-29-14-9-8-13-28(27)29/h5-9,11-14,22-23,31-32,38H,10,15-21H2,1-4H3,(H,40,46)(H,41,48)/t31-,32+/m0/s1
• InChIKey: BVLHNOSZFWABHR-AJQTZOPKSA-N
• XLogP: 4.83
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617516) is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)Cc1nc(-c3ccccc3)oc1C)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C.

What is the InChIKey of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is BVLHNOSZFWABHR-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-23(2)19-31-35-39-25(4)43-45(35)18-17-44(34(47)21-30-24(3)49-37(42-30)26-11-6-5-7-12-26)16-10-15-33(46)40-32(36(48)41-31)20-27-22-38-29-14-9-8-13-28(27)29/h5-9,11-14,22-23,31-32,38H,10,15-21H2,1-4H3,(H,40,46)(H,41,48)/t31-,32+/m0/s1.

What are the key properties of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 664.81 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).