(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

C34H44N8O8S — CID 131919107

About (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (PubChem CID 131919107) has the molecular formula C34H44N8O8S and a molecular weight of 724.84 g/mol. Its IUPAC name is (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
• PubChem CID: 131919107
• Molecular Formula: C34H44N8O8S
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.30
• IUPAC Name: (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)CCc2cnccn2)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C34H44N8O8S/c1-17(2)13-24-30(46)37-18(3)29(45)42-28(19(4)43)32(48)40-26(34(49)50)16-51-33-22(21-7-5-6-8-23(21)41-33)14-25(31(47)39-24)38-27(44)10-9-20-15-35-11-12-36-20/h5-8,11-12,15,17-19,24-26,28,41,43H,9-10,13-14,16H2,1-4H3,(H,37,46)(H,38,44)(H,39,47)(H,40,48)(H,42,45)(H,49,50)/t18-,19-,24+,25+,26+,28+/m1/s1
• InChIKey: OOOVRXMPOJUKCB-PAPUYYRGSA-N
• XLogP: 0.19
• TPSA: 244.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?

The IUPAC name of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (CID 131919107) is (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?

The canonical SMILES for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)CCc2cnccn2)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?

The InChIKey is OOOVRXMPOJUKCB-PAPUYYRGSA-N. The full InChI is InChI=1S/C34H44N8O8S/c1-17(2)13-24-30(46)37-18(3)29(45)42-28(19(4)43)32(48)40-26(34(49)50)16-51-33-22(21-7-5-6-8-23(21)41-33)14-25(31(47)39-24)38-27(44)10-9-20-15-35-11-12-36-20/h5-8,11-12,15,17-19,24-26,28,41,43H,9-10,13-14,16H2,1-4H3,(H,37,46)(H,38,44)(H,39,47)(H,40,48)(H,42,45)(H,49,50)/t18-,19-,24+,25+,26+,28+/m1/s1.

What are the key properties of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?

(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid has a molecular weight of 724.84 g/mol, XLogP of 0.19, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is sourced from PubChem (CID 131919107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).