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

C33H43N7O9S — CID 131927797

About (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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 131927797) has the molecular formula C33H43N7O9S and a molecular weight of 713.81 g/mol. Its IUPAC name is (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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: 131927797
• Molecular Formula: C33H43N7O9S
• Molecular Weight: 713.81 g/mol
• Exact Mass: 713.28
• IUPAC Name: (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
• SMILES: Cc1noc(C)c1C(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C33H43N7O9S/c1-14(2)11-22-28(43)34-16(4)27(42)39-26(17(5)41)31(46)37-24(33(47)48)13-50-32-20(19-9-7-8-10-21(19)38-32)12-23(29(44)35-22)36-30(45)25-15(3)40-49-18(25)6/h7-10,14,16-17,22-24,26,38,41H,11-13H2,1-6H3,(H,34,43)(H,35,44)(H,36,45)(H,37,46)(H,39,42)(H,47,48)/t16-,17-,22+,23+,24+,26+/m1/s1
• InChIKey: CAECJFVNFVBICG-HUEULIQHSA-N
• XLogP: 0.69
• TPSA: 244.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.81
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (CID 131927797) is (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is Cc1noc(C)c1C(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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 CAECJFVNFVBICG-HUEULIQHSA-N. The full InChI is InChI=1S/C33H43N7O9S/c1-14(2)11-22-28(43)34-16(4)27(42)39-26(17(5)41)31(46)37-24(33(47)48)13-50-32-20(19-9-7-8-10-21(19)38-32)12-23(29(44)35-22)36-30(45)25-15(3)40-49-18(25)6/h7-10,14,16-17,22-24,26,38,41H,11-13H2,1-6H3,(H,34,43)(H,35,44)(H,36,45)(H,37,46)(H,39,42)(H,47,48)/t16-,17-,22+,23+,24+,26+/m1/s1.

What are the key properties of (4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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 713.81 g/mol, XLogP of 0.69, 6 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)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-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 131927797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).