(6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline

C30H30N4O8S — CID 70605720

About (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline

(6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline (PubChem CID 70605720) has the molecular formula C30H30N4O8S and a molecular weight of 606.66 g/mol. Its IUPAC name is (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline
• PubChem CID: 70605720
• Molecular Formula: C30H30N4O8S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.18
• IUPAC Name: (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline
• SMILES: O=C(CCC[C@@H](NC(=O)c1ccccc1)C(=O)O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12.c1ccc2ncccc2c1
• InChI: InChI=1S/C21H23N3O8S.C9H7N/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32);1-7H/t13-,15-,19-;/m1./s1
• InChIKey: IGJLHCJIRTVMFW-NFOYORQJSA-N
• XLogP: 2.01
• TPSA: 186.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline?

The IUPAC name of (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline (CID 70605720) is (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline.

What is the SMILES notation for (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline?

The canonical SMILES for (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline is O=C(CCC[C@@H](NC(=O)c1ccccc1)C(=O)O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12.c1ccc2ncccc2c1.

What is the InChIKey of (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline?

The InChIKey is IGJLHCJIRTVMFW-NFOYORQJSA-N. The full InChI is InChI=1S/C21H23N3O8S.C9H7N/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32);1-7H/t13-,15-,19-;/m1./s1.

What are the key properties of (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline?

(6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline has a molecular weight of 606.66 g/mol, XLogP of 2.01, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(5R)-5-benzamido-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;quinoline is sourced from PubChem (CID 70605720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).