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

C29H27N7O6S3 — CID 70635893

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

(6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70635893) has the molecular formula C29H27N7O6S3 and a molecular weight of 665.78 g/mol. Its IUPAC name is (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70635893
• Molecular Formula: C29H27N7O6S3
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.12
• IUPAC Name: (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4NC(=O)n4c(=O)[nH]c5ccccc54)[C@H]3SC2)s1
• InChI: InChI=1S/C29H27N7O6S3/c1-2-7-21-33-34-29(45-21)44-14-16-13-43-25-22(24(38)36(25)23(16)26(39)40)32-20(37)12-15-8-3-4-9-17(15)30-27(41)35-19-11-6-5-10-18(19)31-28(35)42/h3-6,8-11,22,25H,2,7,12-14H2,1H3,(H,30,41)(H,31,42)(H,32,37)(H,39,40)/t22?,25-/m1/s1
• InChIKey: FGOVIIXSEJEIBO-NRWPOFLRSA-N
• XLogP: 3.29
• TPSA: 179.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70635893) is (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4NC(=O)n4c(=O)[nH]c5ccccc54)[C@H]3SC2)s1.

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

The InChIKey is FGOVIIXSEJEIBO-NRWPOFLRSA-N. The full InChI is InChI=1S/C29H27N7O6S3/c1-2-7-21-33-34-29(45-21)44-14-16-13-43-25-22(24(38)36(25)23(16)26(39)40)32-20(37)12-15-8-3-4-9-17(15)30-27(41)35-19-11-6-5-10-18(19)31-28(35)42/h3-6,8-11,22,25H,2,7,12-14H2,1H3,(H,30,41)(H,31,42)(H,32,37)(H,39,40)/t22?,25-/m1/s1.

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

(6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 665.78 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70635893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).