(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid

C29H39N7O8 — CID 154924258

About (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid

(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid (PubChem CID 154924258) has the molecular formula C29H39N7O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid.

Molecular Properties

• Compound Name: (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
• PubChem CID: 154924258
• Molecular Formula: C29H39N7O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.29
• IUPAC Name: (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
• SMILES: CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3cn[nH]c3)C[C@@H](CNC1=O)O2.O=CO
• InChI: InChI=1S/C28H37N7O6.CH2O2/c1-17(2)9-21-25(37)29-13-20-14-35(27(39)19-11-30-31-12-19)15-23(41-20)26(38)33-22(10-18-7-5-4-6-8-18)28(40)34(3)16-24(36)32-21;2-1-3/h4-8,11-12,17,20-23H,9-10,13-16H2,1-3H3,(H,29,37)(H,30,31)(H,32,36)(H,33,38);1H,(H,2,3)/t20-,21+,22-,23-;/m1./s1
• InChIKey: DJAWXHJBEMERAS-AMMBCFRFSA-N
• XLogP: -0.83
• TPSA: 203.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The IUPAC name of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid (CID 154924258) is (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid.

What is the SMILES notation for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The canonical SMILES for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid is CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3cn[nH]c3)C[C@@H](CNC1=O)O2.O=CO.

What is the InChIKey of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The InChIKey is DJAWXHJBEMERAS-AMMBCFRFSA-N. The full InChI is InChI=1S/C28H37N7O6.CH2O2/c1-17(2)9-21-25(37)29-13-20-14-35(27(39)19-11-30-31-12-19)15-23(41-20)26(38)33-22(10-18-7-5-4-6-8-18)28(40)34(3)16-24(36)32-21;2-1-3/h4-8,11-12,17,20-23H,9-10,13-16H2,1-3H3,(H,29,37)(H,30,31)(H,32,36)(H,33,38);1H,(H,2,3)/t20-,21+,22-,23-;/m1./s1.

What are the key properties of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid has a molecular weight of 613.67 g/mol, XLogP of -0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid is sourced from PubChem (CID 154924258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).