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

C19H29N5O7S — CID 135465713

IUPAC(4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-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/C(=N/O)NC(=O)NCCO)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H29N5O7S/c1-8-14-13(9(2)26)17(27)24(14)15(18(28)29)16(8)32-11-5-10(21-7-11)6-12(23-31)22-19(30)20-3-4-25/h8-11,13-14,21,25-26,31H,3-7H2,1-2H3,(H,28,29)(H2,20,22,23,30)/t8-,9-,10+,11+,13+,14-/m1/s1
InChIKeyNMDOAMCMFVUPNQ-NYNZDRAESA-N
MW471.54 g/mol
LogP-0.93
Rot. Bonds8

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

(4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 135465713) has the molecular formula C19H29N5O7S and a molecular weight of 471.54 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID135465713
Molecular FormulaC19H29N5O7S
Molecular Weight471.54 g/mol
Exact Mass471.18
IUPAC Name(4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-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/C(=N/O)NC(=O)NCCO)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H29N5O7S/c1-8-14-13(9(2)26)17(27)24(14)15(18(28)29)16(8)32-11-5-10(21-7-11)6-12(23-31)22-19(30)20-3-4-25/h8-11,13-14,21,25-26,31H,3-7H2,1-2H3,(H,28,29)(H2,20,22,23,30)/t8-,9-,10+,11+,13+,14-/m1/s1
InChIKeyNMDOAMCMFVUPNQ-NYNZDRAESA-N
XLogP-0.93
TPSA183.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 5-0.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-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,6R)-3-[(3S,5R)-5-[(2Z)-2-(dimethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 135442124
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102062616
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[3-(2-hydroxyethylamino)-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154423353
(4R,5S,6S)-3-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124510
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(2R)-2-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864724
(4R,5S,6S)-3-[(3S,5R)-5-[3-(ethylamino)propyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864676
(4R,5S,6S)-3-[(3S,5S)-5-(2-amino-3-hydroxypropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864650
(4R,6S)-3-[(3S,5S)-5-(2,3-dihydroxypropylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10836496
(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154479560
(4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10006489
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[3-(methylamino)butyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864642
(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70906812

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 135465713) is (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-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/C(=N/O)NC(=O)NCCO)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NMDOAMCMFVUPNQ-NYNZDRAESA-N. The full InChI is InChI=1S/C19H29N5O7S/c1-8-14-13(9(2)26)17(27)24(14)15(18(28)29)16(8)32-11-5-10(21-7-11)6-12(23-31)22-19(30)20-3-4-25/h8-11,13-14,21,25-26,31H,3-7H2,1-2H3,(H,28,29)(H2,20,22,23,30)/t8-,9-,10+,11+,13+,14-/m1/s1.
What are the key properties of (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of -0.93, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(2Z)-2-(2-hydroxyethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 135465713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).