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

C38H37FN6O7S — CID 142625174

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

3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142625174) has the molecular formula C38H37FN6O7S and a molecular weight of 740.81 g/mol. Its IUPAC name is 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142625174
• Molecular Formula: C38H37FN6O7S
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.24
• IUPAC Name: 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC2=C(C(=O)O)N4C(=O)C(NC(=O)[C@H](N)c5ccc6ccccc6c5)C4SC2)cn3C2CC2)C1
• InChI: InChI=1S/C38H37FN6O7S/c39-27-12-25-28(13-29(27)43-10-9-19(14-40)15-43)44(24-7-8-24)16-26(33(25)46)38(51)52-17-23-18-53-36-31(35(48)45(36)32(23)37(49)50)42-34(47)30(41)22-6-5-20-3-1-2-4-21(20)11-22/h1-6,11-13,16,19,24,30-31,36H,7-10,14-15,17-18,40-41H2,(H,42,47)(H,49,50)/t19?,30-,31?,36?/m1/s1
• InChIKey: HRTYXYGAJIOBGU-GNIKGEEDSA-N
• XLogP: 3.01
• TPSA: 190.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142625174) is 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC2=C(C(=O)O)N4C(=O)C(NC(=O)[C@H](N)c5ccc6ccccc6c5)C4SC2)cn3C2CC2)C1.

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

The InChIKey is HRTYXYGAJIOBGU-GNIKGEEDSA-N. The full InChI is InChI=1S/C38H37FN6O7S/c39-27-12-25-28(13-29(27)43-10-9-19(14-40)15-43)44(24-7-8-24)16-26(33(25)46)38(51)52-17-23-18-53-36-31(35(48)45(36)32(23)37(49)50)42-34(47)30(41)22-6-5-20-3-1-2-4-21(20)11-22/h1-6,11-13,16,19,24,30-31,36H,7-10,14-15,17-18,40-41H2,(H,42,47)(H,49,50)/t19?,30-,31?,36?/m1/s1.

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

3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 740.81 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142625174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).