(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H42N2O7Si — CID 173370856

IUPAC(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](OC)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C27H42N2O7Si/c1-10-11-35-25(33)28-15-18(34-7)13-17(28)12-16(2)19-14-20-21(23(30)29(20)22(19)24(31)32)27(6,26(3,4)5)36-37(8)9/h10,12,17-18,20-21,37H,1,11,13-15H2,2-9H3,(H,31,32)/b16-12+/t17-,18+,20-,21-,27-/m1/s1
InChIKeyPDAJDAGIQXTXKF-KFHXLQAASA-N
MW534.73 g/mol
LogP3.72
Rot. Bonds9

About (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173370856) has the molecular formula C27H42N2O7Si and a molecular weight of 534.73 g/mol. Its IUPAC name is (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID173370856
Molecular FormulaC27H42N2O7Si
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](OC)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C27H42N2O7Si/c1-10-11-35-25(33)28-15-18(34-7)13-17(28)12-16(2)19-14-20-21(23(30)29(20)22(19)24(31)32)27(6,26(3,4)5)36-37(8)9/h10,12,17-18,20-21,37H,1,11,13-15H2,2-9H3,(H,31,32)/b16-12+/t17-,18+,20-,21-,27-/m1/s1
InChIKeyPDAJDAGIQXTXKF-KFHXLQAASA-N
XLogP3.72
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173370856) is (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](OC)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PDAJDAGIQXTXKF-KFHXLQAASA-N. The full InChI is InChI=1S/C27H42N2O7Si/c1-10-11-35-25(33)28-15-18(34-7)13-17(28)12-16(2)19-14-20-21(23(30)29(20)22(19)24(31)32)27(6,26(3,4)5)36-37(8)9/h10,12,17-18,20-21,37H,1,11,13-15H2,2-9H3,(H,31,32)/b16-12+/t17-,18+,20-,21-,27-/m1/s1.
What are the key properties of (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 534.73 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173370856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).