(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H28N4O6S — CID 67705582

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1Cc1ncccn1
InChIInChI=1S/C23H28N4O6S/c1-4-8-33-23(32)26-11-15(9-14(26)10-16-24-6-5-7-25-16)34-20-12(2)18-17(13(3)28)21(29)27(18)19(20)22(30)31/h4-7,12-15,17-18,28H,1,8-11H2,2-3H3,(H,30,31)/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyYMESPIGWNLZFRJ-NUELNUSPSA-N
MW488.57 g/mol
LogP1.67
Rot. Bonds8

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67705582) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67705582
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1Cc1ncccn1
InChIInChI=1S/C23H28N4O6S/c1-4-8-33-23(32)26-11-15(9-14(26)10-16-24-6-5-7-25-16)34-20-12(2)18-17(13(3)28)21(29)27(18)19(20)22(30)31/h4-7,12-15,17-18,28H,1,8-11H2,2-3H3,(H,30,31)/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyYMESPIGWNLZFRJ-NUELNUSPSA-N
XLogP1.67
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705537
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[(2-methyl-4-pyridinyl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139716810
(4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705757
(4R,5S,6S)-3-[(3S,5S)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67873214
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705468
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57205610
(4R,5S,6S)-3-[(3S,5S)-5-(2,5-dioxopyrrolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657797
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722343
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722367
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57072749
prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142648844
prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11548957

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67705582) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1Cc1ncccn1.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YMESPIGWNLZFRJ-NUELNUSPSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-4-8-33-23(32)26-11-15(9-14(26)10-16-24-6-5-7-25-16)34-20-12(2)18-17(13(3)28)21(29)27(18)19(20)22(30)31/h4-7,12-15,17-18,28H,1,8-11H2,2-3H3,(H,30,31)/t12-,13-,14+,15+,17-,18-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 488.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67705582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).