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

C23H27N3O9P2S — CID 90155790

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

3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 90155790) has the molecular formula C23H27N3O9P2S and a molecular weight of 583.50 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 90155790
• Molecular Formula: C23H27N3O9P2S
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.09
• IUPAC Name: 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OP)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)OP)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H27N3O9P2S/c1-9-16-15(10(2)27)20(29)26(16)17(22(32)34-36)18(9)38-13-7-14(25(8-13)23(33)35-37)19(28)24-12-5-3-4-11(6-12)21(30)31/h3-6,9-10,13-16,27H,7-8,36-37H2,1-2H3,(H,24,28)(H,30,31)/t9-,10-,13+,14+,15-,16-/m1/s1
• InChIKey: JXHQWDSKHMGOTI-ANEDZVCMSA-N
• XLogP: 1.83
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 90155790) is 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid.

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

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

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

The InChIKey is JXHQWDSKHMGOTI-ANEDZVCMSA-N. The full InChI is InChI=1S/C23H27N3O9P2S/c1-9-16-15(10(2)27)20(29)26(16)17(22(32)34-36)18(9)38-13-7-14(25(8-13)23(33)35-37)19(28)24-12-5-3-4-11(6-12)21(30)31/h3-6,9-10,13-16,27H,7-8,36-37H2,1-2H3,(H,24,28)(H,30,31)/t9-,10-,13+,14+,15-,16-/m1/s1.

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

3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 583.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90155790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).