(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N8O6S2 — CID 22812086

About (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22812086) has the molecular formula C22H26N8O6S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22812086
• Molecular Formula: C22H26N8O6S2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.14
• IUPAC Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCNC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C22H26N8O6S2/c1-2-24-14(32)8-7-13(38-22-26-28-29-27-22)12-9-37-20-16(19(34)30(20)17(12)21(35)36)25-18(33)15(23)10-3-5-11(31)6-4-10/h3-6,13,15-16,20,31H,2,7-9,23H2,1H3,(H,24,32)(H,25,33)(H,35,36)(H,26,27,28,29)/t13?,15?,16?,20-/m0/s1
• InChIKey: VCWIHRBFTGFKEF-QQQSGGDSSA-N
• XLogP: -0.28
• TPSA: 216.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22812086) is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCNC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VCWIHRBFTGFKEF-QQQSGGDSSA-N. The full InChI is InChI=1S/C22H26N8O6S2/c1-2-24-14(32)8-7-13(38-22-26-28-29-27-22)12-9-37-20-16(19(34)30(20)17(12)21(35)36)25-18(33)15(23)10-3-5-11(31)6-4-10/h3-6,13,15-16,20,31H,2,7-9,23H2,1H3,(H,24,32)(H,25,33)(H,35,36)(H,26,27,28,29)/t13?,15?,16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of -0.28, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22812086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).