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

C23H33N9O5S — CID 155118351

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

(4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118351) has the molecular formula C23H33N9O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155118351
• Molecular Formula: C23H33N9O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.23
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)Cn4cnnn4)[C@H]3[C@H]2C)CN1
• InChI: InChI=1S/C23H33N9O5S/c1-10-4-13(24)7-31(10)21(34)15-5-14(6-25-15)38-20-11(2)18-17(22(35)32(18)19(20)23(36)37)12(3)27-16(33)8-30-9-26-28-29-30/h9-15,17-18,25H,4-8,24H2,1-3H3,(H,27,33)(H,36,37)/t10-,11-,12-,13+,14+,15+,17-,18-/m1/s1
• InChIKey: SECXKTJSSNTKHZ-OZZNJSFGSA-N
• XLogP: -1.64
• TPSA: 188.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118351) is (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)Cn4cnnn4)[C@H]3[C@H]2C)CN1.

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

The InChIKey is SECXKTJSSNTKHZ-OZZNJSFGSA-N. The full InChI is InChI=1S/C23H33N9O5S/c1-10-4-13(24)7-31(10)21(34)15-5-14(6-25-15)38-20-11(2)18-17(22(35)32(18)19(20)23(36)37)12(3)27-16(33)8-30-9-26-28-29-30/h9-15,17-18,25H,4-8,24H2,1-3H3,(H,27,33)(H,36,37)/t10-,11-,12-,13+,14+,15+,17-,18-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 547.64 g/mol, XLogP of -1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).