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

C32H46N6O7 — CID 131930665

About (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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 131930665) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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: 131930665
• Molecular Formula: C32H46N6O7
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.34
• IUPAC Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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)c2ccc[nH]2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C32H46N6O7/c1-21(2)17-26-30(42)37-29(22(3)39)31(43)35-12-4-5-15-38(32(44)25-11-7-13-33-25)16-8-14-34-28(41)20-45-24-10-6-9-23(18-24)19-27(40)36-26/h6-7,9-11,13,18,21-22,26,29,33,39H,4-5,8,12,14-17,19-20H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)/t22-,26-,29+/m1/s1
• InChIKey: GQUFLGXPJZSHIP-DPOVLBOKSA-N
• XLogP: 0.89
• TPSA: 181.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (CID 131930665) is (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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)c2ccc[nH]2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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 GQUFLGXPJZSHIP-DPOVLBOKSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-21(2)17-26-30(42)37-29(22(3)39)31(43)35-12-4-5-15-38(32(44)25-11-7-13-33-25)16-8-14-34-28(41)20-45-24-10-6-9-23(18-24)19-27(40)36-26/h6-7,9-11,13,18,21-22,26,29,33,39H,4-5,8,12,14-17,19-20H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)/t22-,26-,29+/m1/s1.

What are the key properties of (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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 626.76 g/mol, XLogP of 0.89, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-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 131930665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).