(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H29FN2O5 — CID 158847498

IUPAC(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cccc(C(=O)CCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c1F
InChIInChI=1S/C23H29FN2O5/c1-12-7-5-8-15(19(12)24)17(28)9-6-10-25(4)11-16-13(2)20-18(14(3)27)22(29)26(20)21(16)23(30)31/h5,7-8,13-14,18,20,27H,6,9-11H2,1-4H3,(H,30,31)/t13-,14+,18+,20+/m0/s1
InChIKeyBFGYMNOZLINCAC-GOYGXENFSA-N
MW432.49 g/mol
LogP2.23
Rot. Bonds9

About (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 158847498) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID158847498
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cccc(C(=O)CCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c1F
InChIInChI=1S/C23H29FN2O5/c1-12-7-5-8-15(19(12)24)17(28)9-6-10-25(4)11-16-13(2)20-18(14(3)27)22(29)26(20)21(16)23(30)31/h5,7-8,13-14,18,20,27H,6,9-11H2,1-4H3,(H,30,31)/t13-,14+,18+,20+/m0/s1
InChIKeyBFGYMNOZLINCAC-GOYGXENFSA-N
XLogP2.23
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 158847498) is (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-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 (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cccc(C(=O)CCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c1F.
What is the InChIKey of (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BFGYMNOZLINCAC-GOYGXENFSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-12-7-5-8-15(19(12)24)17(28)9-6-10-25(4)11-16-13(2)20-18(14(3)27)22(29)26(20)21(16)23(30)31/h5,7-8,13-14,18,20,27H,6,9-11H2,1-4H3,(H,30,31)/t13-,14+,18+,20+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 432.49 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[[4-(2-fluoro-3-methylphenyl)-4-oxobutyl]-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 158847498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).