3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C24H28N4O8S — CID 170455232

About 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid

3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 170455232) has the molecular formula C24H28N4O8S and a molecular weight of 532.58 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 170455232
• Molecular Formula: C24H28N4O8S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.16
• IUPAC Name: 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H28N4O8S/c1-10-18-17(11(2)29)23(34)28(18)19(22(33)26-9-16(30)31)20(10)37-14-7-15(25-8-14)21(32)27-13-5-3-4-12(6-13)24(35)36/h3-6,10-11,14-15,17-18,25,29H,7-9H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)(H,35,36)/t10-,11-,14+,15+,17-,18-/m1/s1
• InChIKey: NBOMKXLNOUURTL-JVTVOMDOSA-N
• XLogP: 0.06
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 170455232) is 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.

What is the InChIKey of 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The InChIKey is NBOMKXLNOUURTL-JVTVOMDOSA-N. The full InChI is InChI=1S/C24H28N4O8S/c1-10-18-17(11(2)29)23(34)28(18)19(22(33)26-9-16(30)31)20(10)37-14-7-15(25-8-14)21(32)27-13-5-3-4-12(6-13)24(35)36/h3-6,10-11,14-15,17-18,25,29H,7-9H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)(H,35,36)/t10-,11-,14+,15+,17-,18-/m1/s1.

What are the key properties of 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 532.58 g/mol, XLogP of 0.06, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 170455232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).