(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

C21H31N5O6S — CID 11113625

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](NC(=O)CN)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H31N5O6S/c1-9-16-15(10(2)27)20(30)26(16)17(21(31)32)18(9)33-12-5-13(23-7-12)19(29)25-4-3-11(8-25)24-14(28)6-22/h9-13,15-16,23,27H,3-8,22H2,1-2H3,(H,24,28)(H,31,32)/t9-,10-,11+,12+,13+,15-,16-/m1/s1
InChIKeyHZWTVFJVYHZYGA-JXWZREARSA-N
MW481.58 g/mol
LogP-1.72
Rot. Bonds7

About (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

(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 (PubChem CID 11113625) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11113625
Molecular FormulaC21H31N5O6S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](NC(=O)CN)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H31N5O6S/c1-9-16-15(10(2)27)20(30)26(16)17(21(31)32)18(9)33-12-5-13(23-7-12)19(29)25-4-3-11(8-25)24-14(28)6-22/h9-13,15-16,23,27H,3-8,22H2,1-2H3,(H,24,28)(H,31,32)/t9-,10-,11+,12+,13+,15-,16-/m1/s1
InChIKeyHZWTVFJVYHZYGA-JXWZREARSA-N
XLogP-1.72
TPSA165.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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)-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-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67588804
(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
(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67617574
[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,6R)-6-[(2S)-5-amino-4-oxopentan-2-yl]-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163461428
(4R,5S,6S)-6-[(1R)-1-(methanesulfonamido)ethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(3R)-3-(sulfamoylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117830
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[(3R)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67618809
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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](NC(=O)CN)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is HZWTVFJVYHZYGA-JXWZREARSA-N. The full InChI is InChI=1S/C21H31N5O6S/c1-9-16-15(10(2)27)20(30)26(16)17(21(31)32)18(9)33-12-5-13(23-7-12)19(29)25-4-3-11(8-25)24-14(28)6-22/h9-13,15-16,23,27H,3-8,22H2,1-2H3,(H,24,28)(H,31,32)/t9-,10-,11+,12+,13+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.58 g/mol, XLogP of -1.72, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11113625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).