(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H29F2N5O9S2 — CID 11672208

About (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11672208) has the molecular formula C32H29F2N5O9S2 and a molecular weight of 729.74 g/mol. Its IUPAC name is (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11672208
• Molecular Formula: C32H29F2N5O9S2
• Molecular Weight: 729.74 g/mol
• Exact Mass: 729.14
• IUPAC Name: (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)CS[C@H]12
• InChI: InChI=1S/C32H29F2N5O9S2/c33-20-11-18-25(38(16-3-4-16)12-19(27(18)41)30(43)44)22(34)26(20)36-5-7-37(8-6-36)32(47)48-13-15-14-50-29-23(28(42)39(29)24(15)31(45)46)35-21(40)10-17-2-1-9-49-17/h1-2,9,11-12,16,23,29H,3-8,10,13-14H2,(H,35,40)(H,43,44)(H,45,46)/t23-,29-/m1/s1
• InChIKey: XEKHRWZGVAICLA-RNWIMVQKSA-N
• XLogP: 2.61
• TPSA: 178.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.74
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11672208) is (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XEKHRWZGVAICLA-RNWIMVQKSA-N. The full InChI is InChI=1S/C32H29F2N5O9S2/c33-20-11-18-25(38(16-3-4-16)12-19(27(18)41)30(43)44)22(34)26(20)36-5-7-37(8-6-36)32(47)48-13-15-14-50-29-23(28(42)39(29)24(15)31(45)46)35-21(40)10-17-2-1-9-49-17/h1-2,9,11-12,16,23,29H,3-8,10,13-14H2,(H,35,40)(H,43,44)(H,45,46)/t23-,29-/m1/s1.

What are the key properties of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 729.74 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11672208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).