(4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H29N5O6S — CID 11503695

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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)/N=C(\N)N4CCOCC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29N5O6S/c1-9-14-13(10(2)26)18(28)25(14)15(19(29)30)16(9)32-11-7-12(22-8-11)17(27)23-20(21)24-3-5-31-6-4-24/h9-14,22,26H,3-8H2,1-2H3,(H,29,30)(H2,21,23,27)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyIJAJDTMMBWYLLP-UYYXNEDZSA-N
MW467.55 g/mol
LogP-1.22
Rot. Bonds5

About (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]carbamoyl]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 11503695) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11503695
Molecular FormulaC20H29N5O6S
Molecular Weight467.55 g/mol
Exact Mass467.18
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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)/N=C(\N)N4CCOCC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29N5O6S/c1-9-14-13(10(2)26)18(28)25(14)15(19(29)30)16(9)32-11-7-12(22-8-11)17(27)23-20(21)24-3-5-31-6-4-24/h9-14,22,26H,3-8H2,1-2H3,(H,29,30)(H2,21,23,27)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyIJAJDTMMBWYLLP-UYYXNEDZSA-N
XLogP-1.22
TPSA157.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
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-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(pyrrolidin-1-yl)methylidene]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 11546911
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-(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)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11589962
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15283424
3-[5-(dimethylaminooxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141431633
(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22843808
(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)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864661
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]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 11503695) is (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]carbamoyl]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)/N=C(\N)N4CCOCC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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 IJAJDTMMBWYLLP-UYYXNEDZSA-N. The full InChI is InChI=1S/C20H29N5O6S/c1-9-14-13(10(2)26)18(28)25(14)15(19(29)30)16(9)32-11-7-12(22-8-11)17(27)23-20(21)24-3-5-31-6-4-24/h9-14,22,26H,3-8H2,1-2H3,(H,29,30)(H2,21,23,27)/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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-[[amino(morpholin-4-yl)methylidene]carbamoyl]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 467.55 g/mol, XLogP of -1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]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 11503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).