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

C30H43N7O3 — CID 166618791

About (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166618791) has the molecular formula C30H43N7O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166618791
• Molecular Formula: C30H43N7O3
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.34
• IUPAC Name: (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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)CC(C)C)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
• InChI: InChI=1S/C30H43N7O3/c1-19(2)15-25-29-32-21(5)35-37(29)14-13-36(28(39)16-20(3)4)12-8-11-27(38)33-26(30(40)34-25)17-22-18-31-24-10-7-6-9-23(22)24/h6-7,9-10,18-20,25-26,31H,8,11-17H2,1-5H3,(H,33,38)(H,34,40)/t25-,26+/m0/s1
• InChIKey: SSYNCIISTYFEFE-IZZNHLLZSA-N
• XLogP: 3.67
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166618791) is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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-methylbutanoyl)-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-methylbutanoyl)-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)CC(C)C)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-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is SSYNCIISTYFEFE-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H43N7O3/c1-19(2)15-25-29-32-21(5)35-37(29)14-13-36(28(39)16-20(3)4)12-8-11-27(38)33-26(30(40)34-25)17-22-18-31-24-10-7-6-9-23(22)24/h6-7,9-10,18-20,25-26,31H,8,11-17H2,1-5H3,(H,33,38)(H,34,40)/t25-,26+/m0/s1.

What are the key properties of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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-methylbutanoyl)-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 549.72 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-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 166618791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).