(16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

C37H49N7O8 — CID 137177417

About (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

(16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (PubChem CID 137177417) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

Molecular Properties

• Compound Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• PubChem CID: 137177417
• Molecular Formula: C37H49N7O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.36
• IUPAC Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)c2cc(-c3ccccc3O)n[nH]2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C37H49N7O8/c1-23(2)18-29-35(49)41-34(24(3)45)36(50)39-14-6-7-16-44(37(51)30-21-28(42-43-30)27-12-4-5-13-31(27)46)17-9-15-38-33(48)22-52-26-11-8-10-25(19-26)20-32(47)40-29/h4-5,8,10-13,19,21,23-24,29,34,45-46H,6-7,9,14-18,20,22H2,1-3H3,(H,38,48)(H,39,50)(H,40,47)(H,41,49)(H,42,43)/t24-,29-,34+/m1/s1
• InChIKey: MIJKLPPFOXEHFQ-FZAOUCEASA-N
• XLogP: 1.66
• TPSA: 215.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (CID 137177417) is (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

What is the SMILES notation for (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The canonical SMILES for (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)c2cc(-c3ccccc3O)n[nH]2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The InChIKey is MIJKLPPFOXEHFQ-FZAOUCEASA-N. The full InChI is InChI=1S/C37H49N7O8/c1-23(2)18-29-35(49)41-34(24(3)45)36(50)39-14-6-7-16-44(37(51)30-21-28(42-43-30)27-12-4-5-13-31(27)46)17-9-15-38-33(48)22-52-26-11-8-10-25(19-26)20-32(47)40-29/h4-5,8,10-13,19,21,23-24,29,34,45-46H,6-7,9,14-18,20,22H2,1-3H3,(H,38,48)(H,39,50)(H,40,47)(H,41,49)(H,42,43)/t24-,29-,34+/m1/s1.

What are the key properties of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

(16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone has a molecular weight of 719.84 g/mol, XLogP of 1.66, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is sourced from PubChem (CID 137177417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).