(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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

C22H32N10O4S — CID 155117798

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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[H]/N=C(/[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)N1CC[C@@H](N)C1
InChIInChI=1S/C22H32N10O4S/c1-10-17-16(11(2)27-15(33)8-31-9-26-28-29-31)21(34)32(17)18(22(35)36)19(10)37-13-5-14(25-6-13)20(24)30-4-3-12(23)7-30/h9-14,16-17,24-25H,3-8,23H2,1-2H3,(H,27,33)(H,35,36)/b24-20-/t10-,11-,12-,13+,14+,16-,17-/m1/s1
InChIKeyAHLNIXUOBUFWFI-RLJWNRDXSA-N
MW532.63 g/mol
LogP-1.58
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 155117798) has the molecular formula C22H32N10O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 CID155117798
Molecular FormulaC22H32N10O4S
Molecular Weight532.63 g/mol
Exact Mass532.23
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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[H]/N=C(/[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)N1CC[C@@H](N)C1
InChIInChI=1S/C22H32N10O4S/c1-10-17-16(11(2)27-15(33)8-31-9-26-28-29-31)21(34)32(17)18(22(35)36)19(10)37-13-5-14(25-6-13)20(24)30-4-3-12(23)7-30/h9-14,16-17,24-25H,3-8,23H2,1-2H3,(H,27,33)(H,35,36)/b24-20-/t10-,11-,12-,13+,14+,16-,17-/m1/s1
InChIKeyAHLNIXUOBUFWFI-RLJWNRDXSA-N
XLogP-1.58
TPSA195.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 155117798) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 [H]/N=C(/[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)N1CC[C@@H](N)C1.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 AHLNIXUOBUFWFI-RLJWNRDXSA-N. The full InChI is InChI=1S/C22H32N10O4S/c1-10-17-16(11(2)27-15(33)8-31-9-26-28-29-31)21(34)32(17)18(22(35)36)19(10)37-13-5-14(25-6-13)20(24)30-4-3-12(23)7-30/h9-14,16-17,24-25H,3-8,23H2,1-2H3,(H,27,33)(H,35,36)/b24-20-/t10-,11-,12-,13+,14+,16-,17-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 532.63 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carboximidoyl]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 155117798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).