(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C31H39N9O3 — CID 166623089

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166623089) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166623089
• Molecular Formula: C31H39N9O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.32
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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)c2cnc3cnn(C)c3c2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C31H39N9O3/c1-5-20(2)28-30(42)35-24(16-22-10-7-6-8-11-22)29-34-21(3)37-40(29)15-14-39(13-9-12-27(41)36-28)31(43)23-17-26-25(32-18-23)19-33-38(26)4/h6-8,10-11,17-20,24,28H,5,9,12-16H2,1-4H3,(H,35,42)(H,36,41)/t20-,24-,28-/m0/s1
• InChIKey: BVVGIUHXYOGZMD-IDOVBLGQSA-N
• XLogP: 2.74
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166623089) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-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)c2cnc3cnn(C)c3c2)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-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is BVVGIUHXYOGZMD-IDOVBLGQSA-N. The full InChI is InChI=1S/C31H39N9O3/c1-5-20(2)28-30(42)35-24(16-22-10-7-6-8-11-22)29-34-21(3)37-40(29)15-14-39(13-9-12-27(41)36-28)31(43)23-17-26-25(32-18-23)19-33-38(26)4/h6-8,10-11,17-20,24,28H,5,9,12-16H2,1-4H3,(H,35,42)(H,36,41)/t20-,24-,28-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-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-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 585.71 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166623089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).