7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C51H72FN13O17 — CID 46935335

About 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46935335) has the molecular formula C51H72FN13O17 and a molecular weight of 1158.21 g/mol. Its IUPAC name is 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 46935335
• Molecular Formula: C51H72FN13O17
• Molecular Weight: 1158.21 g/mol
• Exact Mass: 1157.52
• IUPAC Name: 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H72FN13O17/c52-26-11-24-30(65(22-5-6-22)18-25(36(24)67)48(75)76)13-31(26)63-9-7-62(8-10-63)16-23(66)17-64-19-29(60-61-64)20-1-3-21(4-2-20)59-47(74)46-45(80-50-35(58)41(72)39(70)33(15-54)78-50)42(73)51(82-46)81-44-37(68)27(55)12-28(56)43(44)79-49-34(57)40(71)38(69)32(14-53)77-49/h1-4,11,13,18-19,22-23,27-28,32-35,37-46,49-51,66,68-73H,5-10,12,14-17,53-58H2,(H,59,74)(H,75,76)/t23?,27-,28+,32-,33+,34-,35-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,49-,50+,51-/m1/s1
• InChIKey: BCTBVHAFRFIQMA-WPCMYJJYSA-N
• XLogP: -6.32
• TPSA: 478.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.21
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46935335) is 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BCTBVHAFRFIQMA-WPCMYJJYSA-N. The full InChI is InChI=1S/C51H72FN13O17/c52-26-11-24-30(65(22-5-6-22)18-25(36(24)67)48(75)76)13-31(26)63-9-7-62(8-10-63)16-23(66)17-64-19-29(60-61-64)20-1-3-21(4-2-20)59-47(74)46-45(80-50-35(58)41(72)39(70)33(15-54)78-50)42(73)51(82-46)81-44-37(68)27(55)12-28(56)43(44)79-49-34(57)40(71)38(69)32(14-53)77-49/h1-4,11,13,18-19,22-23,27-28,32-35,37-46,49-51,66,68-73H,5-10,12,14-17,53-58H2,(H,59,74)(H,75,76)/t23?,27-,28+,32-,33+,34-,35-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,49-,50+,51-/m1/s1.

What are the key properties of 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1158.21 g/mol, XLogP of -6.32, 18 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46935335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).