(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H29F2N3O7S — CID 58062478

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

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58062478) has the molecular formula C29H29F2N3O7S and a molecular weight of 601.63 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58062478
• Molecular Formula: C29H29F2N3O7S
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.17
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(Cc4cccc(F)c4F)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H29F2N3O7S/c1-13-23-21(14(2)35)27(37)34(23)24(29(40)41)25(13)42-18-10-20(26(36)32-17-7-3-5-15(9-17)28(38)39)33(12-18)11-16-6-4-8-19(30)22(16)31/h3-9,13-14,18,20-21,23,35H,10-12H2,1-2H3,(H,32,36)(H,38,39)(H,40,41)/t13-,14-,18+,20+,21-,23-/m1/s1
• InChIKey: QGFHIWHVWDRTAR-VGENLMTBSA-N
• XLogP: 3.13
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062478) is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-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 (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(Cc4cccc(F)c4F)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is QGFHIWHVWDRTAR-VGENLMTBSA-N. The full InChI is InChI=1S/C29H29F2N3O7S/c1-13-23-21(14(2)35)27(37)34(23)24(29(40)41)25(13)42-18-10-20(26(36)32-17-7-3-5-15(9-17)28(38)39)33(12-18)11-16-6-4-8-19(30)22(16)31/h3-9,13-14,18,20-21,23,35H,10-12H2,1-2H3,(H,32,36)(H,38,39)(H,40,41)/t13-,14-,18+,20+,21-,23-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 601.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58062478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).