(4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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

C35H42F2N6O8S — CID 131895366

About (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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 131895366) has the molecular formula C35H42F2N6O8S and a molecular weight of 744.82 g/mol. Its IUPAC name is (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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: 131895366
• Molecular Formula: C35H42F2N6O8S
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.28
• IUPAC Name: (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)Cc2ccc(F)cc2F)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/C35H42F2N6O8S/c1-16(2)11-25-31(47)38-17(3)30(46)43-29(18(4)44)33(49)41-27(35(50)51)15-52-34-22(21-7-5-6-8-24(21)42-34)14-26(32(48)40-25)39-28(45)12-19-9-10-20(36)13-23(19)37/h5-10,13,16-18,25-27,29,42,44H,11-12,14-15H2,1-4H3,(H,38,47)(H,39,45)(H,40,48)(H,41,49)(H,43,46)(H,50,51)/t17-,18-,25+,26+,27+,29+/m1/s1
• InChIKey: PYBQOUNPMVHNEI-XQIZMZPMSA-N
• XLogP: 1.29
• TPSA: 218.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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 131895366) is (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)Cc2ccc(F)cc2F)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)-16-[[2-(2,4-difluorophenyl)acetyl]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 PYBQOUNPMVHNEI-XQIZMZPMSA-N. The full InChI is InChI=1S/C35H42F2N6O8S/c1-16(2)11-25-31(47)38-17(3)30(46)43-29(18(4)44)33(49)41-27(35(50)51)15-52-34-22(21-7-5-6-8-24(21)42-34)14-26(32(48)40-25)39-28(45)12-19-9-10-20(36)13-23(19)37/h5-10,13,16-18,25-27,29,42,44H,11-12,14-15H2,1-4H3,(H,38,47)(H,39,45)(H,40,48)(H,41,49)(H,43,46)(H,50,51)/t17-,18-,25+,26+,27+,29+/m1/s1.

What are the key properties of (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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-[[2-(2,4-difluorophenyl)acetyl]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 744.82 g/mol, XLogP of 1.29, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]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 131895366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).