(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

C19H29N5O6S — CID 135442124

IUPAC(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
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)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H29N5O6S/c1-8-14-13(9(2)25)17(26)24(14)15(18(27)28)16(8)31-11-5-10(20-7-11)6-12(22-30)21-19(29)23(3)4/h8-11,13-14,20,25,30H,5-7H2,1-4H3,(H,27,28)(H,21,22,29)/t8-,9-,10+,11+,13+,14-/m1/s1
InChIKeyOYTSHCBYYPHBBH-NYNZDRAESA-N
MW455.54 g/mol
LogP0.05
Rot. Bonds6

About (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

(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 (PubChem CID 135442124) has the molecular formula C19H29N5O6S and a molecular weight of 455.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135442124
Molecular FormulaC19H29N5O6S
Molecular Weight455.54 g/mol
Exact Mass455.18
IUPAC Name(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
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)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H29N5O6S/c1-8-14-13(9(2)25)17(26)24(14)15(18(27)28)16(8)31-11-5-10(20-7-11)6-12(22-30)21-19(29)23(3)4/h8-11,13-14,20,25,30H,5-7H2,1-4H3,(H,27,28)(H,21,22,29)/t8-,9-,10+,11+,13+,14-/m1/s1
InChIKeyOYTSHCBYYPHBBH-NYNZDRAESA-N
XLogP0.05
TPSA154.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(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
(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,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,6S)-3-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10670922
(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,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
(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,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(4-oxoazetidin-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657742
(4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25254539
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)N(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is OYTSHCBYYPHBBH-NYNZDRAESA-N. The full InChI is InChI=1S/C19H29N5O6S/c1-8-14-13(9(2)25)17(26)24(14)15(18(27)28)16(8)31-11-5-10(20-7-11)6-12(22-30)21-19(29)23(3)4/h8-11,13-14,20,25,30H,5-7H2,1-4H3,(H,27,28)(H,21,22,29)/t8-,9-,10+,11+,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.54 g/mol, XLogP of 0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135442124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).