(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C34H42N8O3 — CID 166617747

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617747) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166617747
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H42N8O3/c1-6-21(2)31-33(44)38-29(19-25-11-8-7-9-12-25)32-37-24(5)40-42(32)18-17-41(16-10-13-30(43)39-31)34(45)26-14-15-27-28(20-26)36-23(4)22(3)35-27/h7-9,11-12,14-15,20-21,29,31H,6,10,13,16-19H2,1-5H3,(H,38,44)(H,39,43)/t21-,29-,31-/m0/s1
• InChIKey: ZJZIOZOXRYZWRA-DSBWAUOBSA-N
• XLogP: 4.01
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617747) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is ZJZIOZOXRYZWRA-DSBWAUOBSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-6-21(2)31-33(44)38-29(19-25-11-8-7-9-12-25)32-37-24(5)40-42(32)18-17-41(16-10-13-30(43)39-31)34(45)26-14-15-27-28(20-26)36-23(4)22(3)35-27/h7-9,11-12,14-15,20-21,29,31H,6,10,13,16-19H2,1-5H3,(H,38,44)(H,39,43)/t21-,29-,31-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 610.76 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).