7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C32H35F2N5O8S — CID 10842332

About 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10842332) has the molecular formula C32H35F2N5O8S and a molecular weight of 687.72 g/mol. Its IUPAC name is 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10842332
• Molecular Formula: C32H35F2N5O8S
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.22
• IUPAC Name: 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N[C@H]4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5F)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C32H35F2N5O8S/c1-12-23-21(13(2)40)30(43)39(23)26(32(46)47)28(12)48-16-7-20(35-9-16)29(42)36-14-5-6-37(10-14)25-19(33)8-17-24(22(25)34)38(15-3-4-15)11-18(27(17)41)31(44)45/h8,11-16,20-21,23,35,40H,3-7,9-10H2,1-2H3,(H,36,42)(H,44,45)(H,46,47)/t12-,13-,14+,16+,20+,21-,23-/m1/s1
• InChIKey: MQSNOWFUETYOOM-ABXAPLJUSA-N
• XLogP: 1.63
• TPSA: 181.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10842332) is 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N[C@H]4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5F)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MQSNOWFUETYOOM-ABXAPLJUSA-N. The full InChI is InChI=1S/C32H35F2N5O8S/c1-12-23-21(13(2)40)30(43)39(23)26(32(46)47)28(12)48-16-7-20(35-9-16)29(42)36-14-5-6-37(10-14)25-19(33)8-17-24(22(25)34)38(15-3-4-15)11-18(27(17)41)31(44)45/h8,11-16,20-21,23,35,40H,3-7,9-10H2,1-2H3,(H,36,42)(H,44,45)(H,46,47)/t12-,13-,14+,16+,20+,21-,23-/m1/s1.

What are the key properties of 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 687.72 g/mol, XLogP of 1.63, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10842332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).