(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H32N6O5S — CID 22941832

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)N1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@H]1C
InChIInChI=1S/C21H32N6O5S/c1-9-8-25(4-5-26(9)21(22)23)18(29)13-6-12(7-24-13)33-17-10(2)15-14(11(3)28)19(30)27(15)16(17)20(31)32/h9-15,24,28H,4-8H2,1-3H3,(H3,22,23)(H,31,32)/t9-,10-,11-,12+,13+,14-,15-/m1/s1
InChIKeySAJHKNNVZXYOPT-PQINQVSRSA-N
MW480.59 g/mol
LogP-0.97
Rot. Bonds5

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

(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22941832) has the molecular formula C21H32N6O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22941832
Molecular FormulaC21H32N6O5S
Molecular Weight480.59 g/mol
Exact Mass480.22
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)N1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@H]1C
InChIInChI=1S/C21H32N6O5S/c1-9-8-25(4-5-26(9)21(22)23)18(29)13-6-12(7-24-13)33-17-10(2)15-14(11(3)28)19(30)27(15)16(17)20(31)32/h9-15,24,28H,4-8H2,1-3H3,(H3,22,23)(H,31,32)/t9-,10-,11-,12+,13+,14-,15-/m1/s1
InChIKeySAJHKNNVZXYOPT-PQINQVSRSA-N
XLogP-0.97
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

[(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67618370
(5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881523
(4R,5S,6S)-3-[(3S,5S)-5-(3-aminoazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67881971
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618776
[1-[4-[[(5R)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]azetidin-3-yl]-trimethylazanium
CID 22881529
(4R,5S,6S)-3-[(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10917154
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881599
(4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67617696
(4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517517
(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(2-aminoacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11113625
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-3-[(3S,5S)-5-(7-hydroxy-5-azaspiro[2.4]heptane-5-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23726315

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22941832) is (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)N1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@H]1C.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SAJHKNNVZXYOPT-PQINQVSRSA-N. The full InChI is InChI=1S/C21H32N6O5S/c1-9-8-25(4-5-26(9)21(22)23)18(29)13-6-12(7-24-13)33-17-10(2)15-14(11(3)28)19(30)27(15)16(17)20(31)32/h9-15,24,28H,4-8H2,1-3H3,(H3,22,23)(H,31,32)/t9-,10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3R)-4-carbamimidoyl-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22941832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).