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

C20H25N5O7S — CID 54385607

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

(2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54385607) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54385607
• Molecular Formula: C20H25N5O7S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.15
• IUPAC Name: (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)[C@H](N)CC(N)=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C20H25N5O7S/c1-20(2)14(19(31)32)25-17(30)13(18(25)33-20)24-16(29)12(8-3-5-9(26)6-4-8)23-15(28)10(21)7-11(22)27/h3-6,10,12-14,18,26H,7,21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,29)(H,31,32)/t10-,12?,13-,14+,18-/m1/s1
• InChIKey: VDAJDRFBIMZJRZ-KGLWLKJGSA-N
• XLogP: -1.62
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54385607) is (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)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,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)[C@H](N)CC(N)=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is VDAJDRFBIMZJRZ-KGLWLKJGSA-N. The full InChI is InChI=1S/C20H25N5O7S/c1-20(2)14(19(31)32)25-17(30)13(18(25)33-20)24-16(29)12(8-3-5-9(26)6-4-8)23-15(28)10(21)7-11(22)27/h3-6,10,12-14,18,26H,7,21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,29)(H,31,32)/t10-,12?,13-,14+,18-/m1/s1.

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

(2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 479.52 g/mol, XLogP of -1.62, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54385607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).