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

C22H33N5O5S — CID 163461428

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

(4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163461428) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163461428
• Molecular Formula: C22H33N5O5S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.22
• IUPAC Name: (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)CN)[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/C22H33N5O5S/c1-10(5-13(28)7-23)16-17-11(2)19(18(22(31)32)27(17)21(16)30)33-14-6-15(25-8-14)20(29)26-4-3-12(24)9-26/h10-12,14-17,25H,3-9,23-24H2,1-2H3,(H,31,32)/t10-,11+,12+,14-,15-,16+,17+/m0/s1
• InChIKey: BOXHPFBVIDRYFW-SQDXAHJUSA-N
• XLogP: -0.66
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163461428) is (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)CN)[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)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is BOXHPFBVIDRYFW-SQDXAHJUSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-10(5-13(28)7-23)16-17-11(2)19(18(22(31)32)27(17)21(16)30)33-14-6-15(25-8-14)20(29)26-4-3-12(24)9-26/h10-12,14-17,25H,3-9,23-24H2,1-2H3,(H,31,32)/t10-,11+,12+,14-,15-,16+,17+/m0/s1.

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

(4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 479.60 g/mol, XLogP of -0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163461428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).