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

C23H32N8O5S — CID 170423966

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

(4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170423966) has the molecular formula C23H32N8O5S and a molecular weight of 532.63 g/mol. Its IUPAC name is (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170423966
• Molecular Formula: C23H32N8O5S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1nnnn1CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)[C@H](C)C12
• InChI: InChI=1S/C23H32N8O5S/c1-11-18-17(12(2)25-16(32)10-30-13(3)26-27-28-30)22(34)31(18)19(23(35)36)20(11)37-14-8-15(24-9-14)21(33)29-6-4-5-7-29/h11-12,14-15,17-18,24H,4-10H2,1-3H3,(H,25,32)(H,35,36)/t11-,12-,14+,15+,17-,18?/m1/s1
• InChIKey: RYTQTLCXAGKUIV-CORSXLMISA-N
• XLogP: -0.65
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170423966) is (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1nnnn1CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)[C@H](C)C12.

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

The InChIKey is RYTQTLCXAGKUIV-CORSXLMISA-N. The full InChI is InChI=1S/C23H32N8O5S/c1-11-18-17(12(2)25-16(32)10-30-13(3)26-27-28-30)22(34)31(18)19(23(35)36)20(11)37-14-8-15(24-9-14)21(33)29-6-4-5-7-29/h11-12,14-15,17-18,24H,4-10H2,1-3H3,(H,25,32)(H,35,36)/t11-,12-,14+,15+,17-,18?/m1/s1.

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

(4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 532.63 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170423966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).