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

C23H32N8O5S2 — CID 163452042

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

(4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163452042) has the molecular formula C23H32N8O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163452042
• Molecular Formula: C23H32N8O5S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.19
• IUPAC Name: (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)[C@@H]4CSCN4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H32N8O5S2/c1-11(3-14(32)7-30-9-27-28-29-30)17-18-12(2)20(19(23(35)36)31(18)22(17)34)38-15-4-13(24-6-15)5-25-21(33)16-8-37-10-26-16/h9,11-13,15-18,24,26H,3-8,10H2,1-2H3,(H,25,33)(H,35,36)/t11-,12+,13-,15-,16-,17+,18+/m0/s1
• InChIKey: AKIIKYYTSCZUIB-VNHTYZSISA-N
• XLogP: -0.72
• TPSA: 171.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163452042) is (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)[C@@H]4CSCN4)C3)[C@H](C)[C@H]12.

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

The InChIKey is AKIIKYYTSCZUIB-VNHTYZSISA-N. The full InChI is InChI=1S/C23H32N8O5S2/c1-11(3-14(32)7-30-9-27-28-29-30)17-18-12(2)20(19(23(35)36)31(18)22(17)34)38-15-4-13(24-6-15)5-25-21(33)16-8-37-10-26-16/h9,11-13,15-18,24,26H,3-8,10H2,1-2H3,(H,25,33)(H,35,36)/t11-,12+,13-,15-,16-,17+,18+/m0/s1.

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

(4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 564.69 g/mol, XLogP of -0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-[[[(4R)-1,3-thiazolidine-4-carbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163452042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).