(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C31H38N4O8S — CID 70595976

About (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70595976) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70595976
• Molecular Formula: C31H38N4O8S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.24
• IUPAC Name: (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)CC(C(=O)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H38N4O8S/c1-17(2)15-21(34(5)30(42)43-16-18-9-7-6-8-10-18)25(37)32-22(19-11-13-20(36)14-12-19)26(38)33-23-27(39)35-24(29(40)41)31(3,4)44-28(23)35/h6-14,17,21-24,28,36H,15-16H2,1-5H3,(H,32,37)(H,33,38)(H,40,41)/t21?,22?,23?,24-,28+/m0/s1
• InChIKey: DFHFZGBFFFKGAP-CGZCMNLUSA-N
• XLogP: 2.86
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70595976) is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)CC(C(=O)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is DFHFZGBFFFKGAP-CGZCMNLUSA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-17(2)15-21(34(5)30(42)43-16-18-9-7-6-8-10-18)25(37)32-22(19-11-13-20(36)14-12-19)26(38)33-23-27(39)35-24(29(40)41)31(3,4)44-28(23)35/h6-14,17,21-24,28,36H,15-16H2,1-5H3,(H,32,37)(H,33,38)(H,40,41)/t21?,22?,23?,24-,28+/m0/s1.

What are the key properties of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 626.73 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70595976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).