(6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H30ClFN6O7S2 — CID 70354697

About (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70354697) has the molecular formula C30H30ClFN6O7S2 and a molecular weight of 705.19 g/mol. Its IUPAC name is (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70354697
• Molecular Formula: C30H30ClFN6O7S2
• Molecular Weight: 705.19 g/mol
• Exact Mass: 704.13
• IUPAC Name: (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#CCSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(Cl)c(N5CCC(CN)C5)c(F)cc4c3=O)CS[C@H]12
• InChI: InChI=1S/C30H30ClFN6O7S2/c31-21-24-17(7-19(32)25(21)36-5-3-14(8-34)9-36)26(40)18(10-37(24)16-1-2-16)30(44)45-11-15-12-47-28-22(35-20(39)13-46-6-4-33)27(41)38(28)23(15)29(42)43/h7,10,14,16,22,28H,1-3,5-6,8-9,11-13,34H2,(H,35,39)(H,42,43)/t14?,22-,28-/m1/s1
• InChIKey: XQGBEQASHOTURR-ISNYKDEKSA-N
• XLogP: 2.07
• TPSA: 188.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.19
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70354697) is (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CCSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(Cl)c(N5CCC(CN)C5)c(F)cc4c3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XQGBEQASHOTURR-ISNYKDEKSA-N. The full InChI is InChI=1S/C30H30ClFN6O7S2/c31-21-24-17(7-19(32)25(21)36-5-3-14(8-34)9-36)26(40)18(10-37(24)16-1-2-16)30(44)45-11-15-12-47-28-22(35-20(39)13-46-6-4-33)27(41)38(28)23(15)29(42)43/h7,10,14,16,22,28H,1-3,5-6,8-9,11-13,34H2,(H,35,39)(H,42,43)/t14?,22-,28-/m1/s1.

What are the key properties of (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 705.19 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70354697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).