(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H27N3O8 — CID 67908539

IUPAC(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)NC[C@@H](CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)NC(=O)OCC=C
InChIInChI=1S/C20H27N3O8/c1-4-6-30-19(28)21-10-13(22-20(29)31-7-5-2)8-12-9-14-15(11(3)24)17(25)23(14)16(12)18(26)27/h4-5,11,13-15,24H,1-2,6-10H2,3H3,(H,21,28)(H,22,29)(H,26,27)/t11-,13-,14-,15-/m1/s1
InChIKeyTYEDODXAQIEKPG-NMFUWQPSSA-N
MW437.45 g/mol
LogP0.52
Rot. Bonds11

About (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908539) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908539
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)NC[C@@H](CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)NC(=O)OCC=C
InChIInChI=1S/C20H27N3O8/c1-4-6-30-19(28)21-10-13(22-20(29)31-7-5-2)8-12-9-14-15(11(3)24)17(25)23(14)16(12)18(26)27/h4-5,11,13-15,24H,1-2,6-10H2,3H3,(H,21,28)(H,22,29)(H,26,27)/t11-,13-,14-,15-/m1/s1
InChIKeyTYEDODXAQIEKPG-NMFUWQPSSA-N
XLogP0.52
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173369109
prop-2-enyl (5R,6S)-3-[(1S)-1,2-bis(prop-2-enoxycarbonylamino)ethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15117349
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
3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506626
(5R,6S)-3-[3-(aminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10516939
3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506729
(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70591502
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
3-(2-aminosulfanylethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506705
3-(2-aminooxyethylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506661
3-(1-aminooxypropan-2-ylsulfanylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506803

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908539) is (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)NC[C@@H](CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)NC(=O)OCC=C.
What is the InChIKey of (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is TYEDODXAQIEKPG-NMFUWQPSSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-4-6-30-19(28)21-10-13(22-20(29)31-7-5-2)8-12-9-14-15(11(3)24)17(25)23(14)16(12)18(26)27/h4-5,11,13-15,24H,1-2,6-10H2,3H3,(H,21,28)(H,22,29)(H,26,27)/t11-,13-,14-,15-/m1/s1.
What are the key properties of (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 0.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).