(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H38N6O5S — CID 163757026

About (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163757026) has the molecular formula C25H38N6O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163757026
• Molecular Formula: C25H38N6O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.26
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)[C@H]1C[C@H](N)CN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H38N6O5S/c1-11(5-18(32)16-6-14(27)8-28-16)19-20-12(2)22(21(25(35)36)31(20)24(19)34)37-15-7-17(29-9-15)23(33)30-4-3-13(26)10-30/h11-17,19-20,28-29H,3-10,26-27H2,1-2H3,(H,35,36)/t11-,12+,13+,14-,15-,16+,17-,19+,20+/m0/s1
• InChIKey: YSDPHFSBSQJRHI-FUJJTBJWSA-N
• XLogP: -0.93
• TPSA: 171.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163757026) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)[C@H]1C[C@H](N)CN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YSDPHFSBSQJRHI-FUJJTBJWSA-N. The full InChI is InChI=1S/C25H38N6O5S/c1-11(5-18(32)16-6-14(27)8-28-16)19-20-12(2)22(21(25(35)36)31(20)24(19)34)37-15-7-17(29-9-15)23(33)30-4-3-13(26)10-30/h11-17,19-20,28-29H,3-10,26-27H2,1-2H3,(H,35,36)/t11-,12+,13+,14-,15-,16+,17-,19+,20+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of -0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-4-[(2R,4S)-4-aminopyrrolidin-2-yl]-4-oxobutan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163757026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).