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

C25H31N3O7S — CID 118716855

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

3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 118716855) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 118716855
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: CC(C)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C25H31N3O7S/c1-11(2)35-25(34)20-21(12(3)19-18(13(4)29)23(31)28(19)20)36-16-9-17(26-10-16)22(30)27-15-7-5-6-14(8-15)24(32)33/h5-8,11-13,16-19,26,29H,9-10H2,1-4H3,(H,27,30)(H,32,33)/t12-,13-,16+,17+,18-,19-/m1/s1
• InChIKey: DEMXTAVPEBMYNH-CELYIQNJSA-N
• XLogP: 1.81
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-propan-2-yloxycarbonyl-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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 118716855) is 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid is CC(C)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

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

The InChIKey is DEMXTAVPEBMYNH-CELYIQNJSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-11(2)35-25(34)20-21(12(3)19-18(13(4)29)23(31)28(19)20)36-16-9-17(26-10-16)22(30)27-15-7-5-6-14(8-15)24(32)33/h5-8,11-13,16-19,26,29H,9-10H2,1-4H3,(H,27,30)(H,32,33)/t12-,13-,16+,17+,18-,19-/m1/s1.

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

3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 517.60 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118716855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).