(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H26N8O7S2 — CID 70531000

About (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70531000) has the molecular formula C23H26N8O7S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70531000
• Molecular Formula: C23H26N8O7S2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.14
• IUPAC Name: (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@H]2SC1
• InChI: InChI=1S/C23H26N8O7S2/c1-30-23(27-28-29-30)40-10-12-9-39-20-17(19(34)31(20)18(12)22(37)38)26-16(33)8-11-2-4-13(5-3-11)25-15(32)7-6-14(24)21(35)36/h2-5,14,17,20H,6-10,24H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38)/t14-,17-,20-/m1/s1
• InChIKey: DVQUTZITWFQUCB-WIBUTAKZSA-N
• XLogP: -0.59
• TPSA: 222.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70531000) is (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-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,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@H]2SC1.

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

The InChIKey is DVQUTZITWFQUCB-WIBUTAKZSA-N. The full InChI is InChI=1S/C23H26N8O7S2/c1-30-23(27-28-29-30)40-10-12-9-39-20-17(19(34)31(20)18(12)22(37)38)26-16(33)8-11-2-4-13(5-3-11)25-15(32)7-6-14(24)21(35)36/h2-5,14,17,20H,6-10,24H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38)/t14-,17-,20-/m1/s1.

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

(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 590.64 g/mol, XLogP of -0.59, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70531000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).