(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H26N4O6 — CID 139641023

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\CNC(=O)COC)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C18H26N4O6/c1-9(23)15-12-5-11(16(18(26)27)22(12)17(15)25)10-3-4-21(7-10)13(19)6-20-14(24)8-28-2/h9-10,12,15,19,23H,3-8H2,1-2H3,(H,20,24)(H,26,27)/b19-13+/t9-,10-,12-,15-/m1/s1
InChIKeyMTDAUDWMLGRZQI-YGUHDTBXSA-N
MW394.43 g/mol
LogP-1.00
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 139641023) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID139641023
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\CNC(=O)COC)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C18H26N4O6/c1-9(23)15-12-5-11(16(18(26)27)22(12)17(15)25)10-3-4-21(7-10)13(19)6-20-14(24)8-28-2/h9-10,12,15,19,23H,3-8H2,1-2H3,(H,20,24)(H,26,27)/b19-13+/t9-,10-,12-,15-/m1/s1
InChIKeyMTDAUDWMLGRZQI-YGUHDTBXSA-N
XLogP-1.00
TPSA143.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139640998
(5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117469
(5R,6S)-3-[(3S)-1-(2-fluoroethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117466
(5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117472
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-methanimidoylpyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117384
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57139758
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908384
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67837541
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
(5R)-3-(1-ethanimidoyl-4-hydroxypyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67788148

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 139641023) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\CNC(=O)COC)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MTDAUDWMLGRZQI-YGUHDTBXSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-9(23)15-12-5-11(16(18(26)27)22(12)17(15)25)10-3-4-21(7-10)13(19)6-20-14(24)8-28-2/h9-10,12,15,19,23H,3-8H2,1-2H3,(H,20,24)(H,26,27)/b19-13+/t9-,10-,12-,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of -1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 139641023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).