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

C36H43N9O3 — CID 166620197

About (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166620197) has the molecular formula C36H43N9O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166620197
• Molecular Formula: C36H43N9O3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.35
• IUPAC Name: (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-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)c1cnc(-c3ccccc3)n1C)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
• InChI: InChI=1S/C36H43N9O3/c1-23(2)19-29-34-39-24(3)42-45(34)18-17-44(36(48)31-22-38-33(43(31)4)25-11-6-5-7-12-25)16-10-15-32(46)40-30(35(47)41-29)20-26-21-37-28-14-9-8-13-27(26)28/h5-9,11-14,21-23,29-30,37H,10,15-20H2,1-4H3,(H,40,46)(H,41,47)/t29-,30+/m0/s1
• InChIKey: JESHFQXVIFIHPR-XZWHSSHBSA-N
• XLogP: 4.34
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	4.34
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-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166620197) is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-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)c1cnc(-c3ccccc3)n1C)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-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is JESHFQXVIFIHPR-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H43N9O3/c1-23(2)19-29-34-39-24(3)42-45(34)18-17-44(36(48)31-22-38-33(43(31)4)25-11-6-5-7-12-25)16-10-15-32(46)40-30(35(47)41-29)20-26-21-37-28-14-9-8-13-27(26)28/h5-9,11-14,21-23,29-30,37H,10,15-20H2,1-4H3,(H,40,46)(H,41,47)/t29-,30+/m0/s1.

What are the key properties of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-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-(3-methyl-2-phenylimidazole-4-carbonyl)-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 649.80 g/mol, XLogP of 4.34, 6 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-(3-methyl-2-phenylimidazole-4-carbonyl)-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 166620197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).