(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C31H43N7O6 — CID 131940868

About (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131940868) has the molecular formula C31H43N7O6 and a molecular weight of 609.73 g/mol. Its IUPAC name is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

• Compound Name: (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 131940868
• Molecular Formula: C31H43N7O6
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.33
• IUPAC Name: (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CCc2cnn(C)c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C31H43N7O6/c1-4-20(2)28-31(44)38-18-23(39)15-25(38)30(43)34-24(14-21-8-6-5-7-9-21)29(42)32-12-13-37(19-26(40)35-28)27(41)11-10-22-16-33-36(3)17-22/h5-9,16-17,20,23-25,28,39H,4,10-15,18-19H2,1-3H3,(H,32,42)(H,34,43)(H,35,40)/t20-,23+,24-,25-,28-/m0/s1
• InChIKey: NUQUBKCSXBFTDI-OVZKUZKXSA-N
• XLogP: -0.47
• TPSA: 165.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131940868) is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

What is the SMILES notation for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The canonical SMILES for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CCc2cnn(C)c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The InChIKey is NUQUBKCSXBFTDI-OVZKUZKXSA-N. The full InChI is InChI=1S/C31H43N7O6/c1-4-20(2)28-31(44)38-18-23(39)15-25(38)30(43)34-24(14-21-8-6-5-7-9-21)29(42)32-12-13-37(19-26(40)35-28)27(41)11-10-22-16-33-36(3)17-22/h5-9,16-17,20,23-25,28,39H,4,10-15,18-19H2,1-3H3,(H,32,42)(H,34,43)(H,35,40)/t20-,23+,24-,25-,28-/m0/s1.

What are the key properties of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 609.73 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).