4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C28H51F2N7O13 — CID 70957896

About 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 70957896) has the molecular formula C28H51F2N7O13 and a molecular weight of 731.75 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• PubChem CID: 70957896
• Molecular Formula: C28H51F2N7O13
• Molecular Weight: 731.75 g/mol
• Exact Mass: 731.35
• IUPAC Name: 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• SMILES: CNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)C(O)C(F)(F)CN)C[C@@H]2N)O1
• InChI: InChI=1S/C28H51F2N7O13/c1-36-6-9-2-3-10(33)25(45-9)48-20-11(34)4-12(37-24(44)23(43)28(29,30)8-32)16(39)22(20)50-27-19(42)21(14(7-38)47-27)49-26-15(35)18(41)17(40)13(5-31)46-26/h2,10-23,25-27,36,38-43H,3-8,31-35H2,1H3,(H,37,44)/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20-,21-,22-,23?,25-,26-,27+/m1/s1
• InChIKey: DEJUMBNFNWKBPH-USLFROLQSA-N
• XLogP: -7.34
• TPSA: 347.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.75
LogP ≤ 5	-7.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 70957896) is 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is CNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)C(O)C(F)(F)CN)C[C@@H]2N)O1.

What is the InChIKey of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The InChIKey is DEJUMBNFNWKBPH-USLFROLQSA-N. The full InChI is InChI=1S/C28H51F2N7O13/c1-36-6-9-2-3-10(33)25(45-9)48-20-11(34)4-12(37-24(44)23(43)28(29,30)8-32)16(39)22(20)50-27-19(42)21(14(7-38)47-27)49-26-15(35)18(41)17(40)13(5-31)46-26/h2,10-23,25-27,36,38-43H,3-8,31-35H2,1H3,(H,37,44)/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20-,21-,22-,23?,25-,26-,27+/m1/s1.

What are the key properties of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 731.75 g/mol, XLogP of -7.34, 14 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 70957896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).