(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C34H44N8O4 — CID 166620285

About (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166620285) has the molecular formula C34H44N8O4 and a molecular weight of 628.78 g/mol. Its IUPAC name is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166620285
• Molecular Formula: C34H44N8O4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.35
• IUPAC Name: (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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)CCn1c(C)cccc1=O)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
• InChI: InChI=1S/C34H44N8O4/c1-22(2)19-28-33-36-24(4)39-42(33)18-17-40(31(44)14-16-41-23(3)9-7-13-32(41)45)15-8-12-30(43)37-29(34(46)38-28)20-25-21-35-27-11-6-5-10-26(25)27/h5-7,9-11,13,21-22,28-29,35H,8,12,14-20H2,1-4H3,(H,37,43)(H,38,46)/t28-,29+/m0/s1
• InChIKey: OLGPNHOFVPSFDP-URLMMPGGSA-N
• XLogP: 3.18
• TPSA: 147.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	3.18
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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166620285) is (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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)CCn1c(C)cccc1=O)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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is OLGPNHOFVPSFDP-URLMMPGGSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-22(2)19-28-33-36-24(4)39-42(33)18-17-40(31(44)14-16-41-23(3)9-7-13-32(41)45)15-8-12-30(43)37-29(34(46)38-28)20-25-21-35-27-11-6-5-10-26(25)27/h5-7,9-11,13,21-22,28-29,35H,8,12,14-20H2,1-4H3,(H,37,43)(H,38,46)/t28-,29+/m0/s1.

What are the key properties of (10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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 628.78 g/mol, XLogP of 3.18, 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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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 166620285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).