(16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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

C37H53N5O7S — CID 131947690

About (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 131947690) has the molecular formula C37H53N5O7S and a molecular weight of 711.93 g/mol. Its IUPAC name is (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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: 131947690
• Molecular Formula: C37H53N5O7S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.37
• IUPAC Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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: Cc1ccccc1CSCC(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc2cccc(c2)OCC(=O)NCCC1
• InChI: InChI=1S/C37H53N5O7S/c1-25(2)19-31-36(47)41-35(27(4)43)37(48)39-15-7-8-17-42(34(46)24-50-23-29-13-6-5-11-26(29)3)18-10-16-38-33(45)22-49-30-14-9-12-28(20-30)21-32(44)40-31/h5-6,9,11-14,20,25,27,31,35,43H,7-8,10,15-19,21-24H2,1-4H3,(H,38,45)(H,39,48)(H,40,44)(H,41,47)/t27-,31-,35+/m1/s1
• InChIKey: SWBVOMJYXOSYLJ-CWXIQCRMSA-N
• XLogP: 2.49
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 131947690) is (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 Cc1ccccc1CSCC(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc2cccc(c2)OCC(=O)NCCC1.

What is the InChIKey of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 SWBVOMJYXOSYLJ-CWXIQCRMSA-N. The full InChI is InChI=1S/C37H53N5O7S/c1-25(2)19-31-36(47)41-35(27(4)43)37(48)39-15-7-8-17-42(34(46)24-50-23-29-13-6-5-11-26(29)3)18-10-16-38-33(45)22-49-30-14-9-12-28(20-30)21-32(44)40-31/h5-6,9,11-14,20,25,27,31,35,43H,7-8,10,15-19,21-24H2,1-4H3,(H,38,45)(H,39,48)(H,40,44)(H,41,47)/t27-,31-,35+/m1/s1.

What are the key properties of (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 711.93 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-16-[(1R)-1-hydroxyethyl]-9-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-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 131947690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).