(6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N8O7S2 — CID 152703546

About (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152703546) has the molecular formula C21H24N8O7S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152703546
• Molecular Formula: C21H24N8O7S2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.12
• IUPAC Name: (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCNCC(=O)O)CS[C@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C21H24N8O7S2/c22-14(10-1-3-12(30)4-2-10)17(33)24-15-18(34)29-16(20(35)36)11(8-37-19(15)29)9-38-21-25-26-27-28(21)6-5-23-7-13(31)32/h1-4,14-15,19,23,30H,5-9,22H2,(H,24,33)(H,31,32)(H,35,36)/t14-,15?,19-/m1/s1
• InChIKey: ZSBWVDABLFGEMR-NQUBZZJWSA-N
• XLogP: -1.42
• TPSA: 225.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152703546) is (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCNCC(=O)O)CS[C@H]12)c1ccc(O)cc1.

What is the InChIKey of (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZSBWVDABLFGEMR-NQUBZZJWSA-N. The full InChI is InChI=1S/C21H24N8O7S2/c22-14(10-1-3-12(30)4-2-10)17(33)24-15-18(34)29-16(20(35)36)11(8-37-19(15)29)9-38-21-25-26-27-28(21)6-5-23-7-13(31)32/h1-4,14-15,19,23,30H,5-9,22H2,(H,24,33)(H,31,32)(H,35,36)/t14-,15?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 564.61 g/mol, XLogP of -1.42, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-[2-(carboxymethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).