benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

C45H70FN7O17 — CID 58339152

IUPACbenzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CF)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2OCCN(CCc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C45H70FN7O17/c46-18-27-38(69-42-30(50)35(59)33(57)28(19-48)66-42)40(63-16-15-53(14-12-22-7-3-1-4-8-22)45(62)64-21-23-9-5-2-6-10-23)44(65-27)70-39-32(56)25(52-41(61)26(55)11-13-47)17-24(49)37(39)68-43-31(51)36(60)34(58)29(20-54)67-43/h1-10,24-40,42-44,54-60H,11-21,47-51H2,(H,52,61)/t24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+,44-/m0/s1
InChIKeyKHGFSVDMCJMRNF-SZGSTSIMSA-N
MW1000.08 g/mol
LogP-5.11
Rot. Bonds22

About benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (PubChem CID 58339152) has the molecular formula C45H70FN7O17 and a molecular weight of 1000.08 g/mol. Its IUPAC name is benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
PubChem CID58339152
Molecular FormulaC45H70FN7O17
Molecular Weight1000.08 g/mol
Exact Mass999.48
IUPAC Namebenzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CF)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2OCCN(CCc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C45H70FN7O17/c46-18-27-38(69-42-30(50)35(59)33(57)28(19-48)66-42)40(63-16-15-53(14-12-22-7-3-1-4-8-22)45(62)64-21-23-9-5-2-6-10-23)44(65-27)70-39-32(56)25(52-41(61)26(55)11-13-47)17-24(49)37(39)68-43-31(51)36(60)34(58)29(20-54)67-43/h1-10,24-40,42-44,54-60H,11-21,47-51H2,(H,52,61)/t24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+,44-/m0/s1
InChIKeyKHGFSVDMCJMRNF-SZGSTSIMSA-N
XLogP-5.11
TPSA394.96 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.08
LogP ≤ 5-5.11
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (CID 58339152) is benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CF)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2OCCN(CCc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?
The InChIKey is KHGFSVDMCJMRNF-SZGSTSIMSA-N. The full InChI is InChI=1S/C45H70FN7O17/c46-18-27-38(69-42-30(50)35(59)33(57)28(19-48)66-42)40(63-16-15-53(14-12-22-7-3-1-4-8-22)45(62)64-21-23-9-5-2-6-10-23)44(65-27)70-39-32(56)25(52-41(61)26(55)11-13-47)17-24(49)37(39)68-43-31(51)36(60)34(58)29(20-54)67-43/h1-10,24-40,42-44,54-60H,11-21,47-51H2,(H,52,61)/t24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+,44-/m0/s1.
What are the key properties of benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?
benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate has a molecular weight of 1000.08 g/mol, XLogP of -5.11, 22 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2R,3R,4S,5S)-2-[(1R,2R,3S,5R,6S)-3-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-hydroxycyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(fluoromethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 58339152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).