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

C29H37N7O3 — CID 166615437

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166615437) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166615437
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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)c2cccnc2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C29H37N7O3/c1-4-20(2)26-28(38)32-24(18-22-10-6-5-7-11-22)27-31-21(3)34-36(27)17-16-35(15-9-13-25(37)33-26)29(39)23-12-8-14-30-19-23/h5-8,10-12,14,19-20,24,26H,4,9,13,15-18H2,1-3H3,(H,32,38)(H,33,37)/t20-,24-,26-/m0/s1
• InChIKey: WXXWWEHOUSJWKH-RJWMVNQGSA-N
• XLogP: 2.85
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166615437) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-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)c2cccnc2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is WXXWWEHOUSJWKH-RJWMVNQGSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-4-20(2)26-28(38)32-24(18-22-10-6-5-7-11-22)27-31-21(3)34-36(27)17-16-35(15-9-13-25(37)33-26)29(39)23-12-8-14-30-19-23/h5-8,10-12,14,19-20,24,26H,4,9,13,15-18H2,1-3H3,(H,32,38)(H,33,37)/t20-,24-,26-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-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]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 531.66 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166615437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).