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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C51H72FN13O16 — CID 46935301

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]propyl]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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46935301) has the molecular formula C51H72FN13O16 and a molecular weight of 1142.21 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]propyl]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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 46935301
• Molecular Formula: C51H72FN13O16
• Molecular Weight: 1142.21 g/mol
• Exact Mass: 1141.52
• 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]propyl]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(CCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H72FN13O16/c52-26-14-24-30(65(23-6-7-23)19-25(36(24)66)48(74)75)16-31(26)63-12-10-62(11-13-63)8-1-9-64-20-29(60-61-64)21-2-4-22(5-3-21)59-47(73)46-45(79-50-35(58)41(71)39(69)33(18-54)77-50)42(72)51(81-46)80-44-37(67)27(55)15-28(56)43(44)78-49-34(57)40(70)38(68)32(17-53)76-49/h2-5,14,16,19-20,23,27-28,32-35,37-46,49-51,67-72H,1,6-13,15,17-18,53-58H2,(H,59,73)(H,74,75)/t27-,28+,32-,33+,34-,35-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,49-,50+,51-/m1/s1
• InChIKey: JTOVROPTAWJNTI-AKDVIWONSA-N
• XLogP: -5.29
• TPSA: 458.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.21
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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]propyl]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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46935301) 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]propyl]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]propyl]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]propyl]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(CCCN4CCN(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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JTOVROPTAWJNTI-AKDVIWONSA-N. The full InChI is InChI=1S/C51H72FN13O16/c52-26-14-24-30(65(23-6-7-23)19-25(36(24)66)48(74)75)16-31(26)63-12-10-62(11-13-63)8-1-9-64-20-29(60-61-64)21-2-4-22(5-3-21)59-47(73)46-45(79-50-35(58)41(71)39(69)33(18-54)77-50)42(72)51(81-46)80-44-37(67)27(55)15-28(56)43(44)78-49-34(57)40(70)38(68)32(17-53)76-49/h2-5,14,16,19-20,23,27-28,32-35,37-46,49-51,67-72H,1,6-13,15,17-18,53-58H2,(H,59,73)(H,74,75)/t27-,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]propyl]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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1142.21 g/mol, XLogP of -5.29, 18 rotatable bonds, 14 hydrogen bond donors, and 27 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]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46935301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).