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

C23H33N9O6S — CID 170348850

About (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348850) has the molecular formula C23H33N9O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170348850
• Molecular Formula: C23H33N9O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@H](N)C[C@H]4CO)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H33N9O6S/c1-10-18-17(11(2)27-16(34)7-30-9-26-28-29-30)22(36)32(18)19(23(37)38)20(10)39-14-4-15(25-5-14)21(35)31-6-12(24)3-13(31)8-33/h9-15,17-18,25,33H,3-8,24H2,1-2H3,(H,27,34)(H,37,38)/t10-,11?,12-,13+,14+,15+,17-,18-/m1/s1
• InChIKey: RPCMAXPWDWMMCB-DYEWDJENSA-N
• XLogP: -2.67
• TPSA: 208.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348850) is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@H](N)C[C@H]4CO)C3)[C@H](C)[C@H]12.

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

The InChIKey is RPCMAXPWDWMMCB-DYEWDJENSA-N. The full InChI is InChI=1S/C23H33N9O6S/c1-10-18-17(11(2)27-16(34)7-30-9-26-28-29-30)22(36)32(18)19(23(37)38)20(10)39-14-4-15(25-5-14)21(35)31-6-12(24)3-13(31)8-33/h9-15,17-18,25,33H,3-8,24H2,1-2H3,(H,27,34)(H,37,38)/t10-,11?,12-,13+,14+,15+,17-,18-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 563.64 g/mol, XLogP of -2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).