(2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C27H51F2N7O14 — CID 51352022

About (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

(2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 51352022) has the molecular formula C27H51F2N7O14 and a molecular weight of 735.74 g/mol. Its IUPAC name is (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• PubChem CID: 51352022
• Molecular Formula: C27H51F2N7O14
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.35
• IUPAC Name: (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• SMILES: NC[C@@H]1C[C@@H](O)[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@@H](O)C(F)(F)CN)C[C@@H]2N)O1
• InChI: InChI=1S/C27H51F2N7O14/c28-27(29,6-32)22(43)23(44)36-9-2-8(33)19(48-24-13(34)10(38)1-7(3-30)45-24)21(15(9)39)50-26-18(42)20(12(5-37)47-26)49-25-14(35)17(41)16(40)11(4-31)46-25/h7-22,24-26,37-43H,1-6,30-35H2,(H,36,44)/t7-,8-,9+,10+,11-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,24+,25+,26-/m0/s1
• InChIKey: WGHISCKEQADUSD-GYDQHPCJSA-N
• XLogP: -8.75
• TPSA: 382.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	-8.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The IUPAC name of (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 51352022) is (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

What is the SMILES notation for (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The canonical SMILES for (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is NC[C@@H]1C[C@@H](O)[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@@H](O)C(F)(F)CN)C[C@@H]2N)O1.

What is the InChIKey of (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The InChIKey is WGHISCKEQADUSD-GYDQHPCJSA-N. The full InChI is InChI=1S/C27H51F2N7O14/c28-27(29,6-32)22(43)23(44)36-9-2-8(33)19(48-24-13(34)10(38)1-7(3-30)45-24)21(15(9)39)50-26-18(42)20(12(5-37)47-26)49-25-14(35)17(41)16(40)11(4-31)46-25/h7-22,24-26,37-43H,1-6,30-35H2,(H,36,44)/t7-,8-,9+,10+,11-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,24+,25+,26-/m0/s1.

What are the key properties of (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

(2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 735.74 g/mol, XLogP of -8.75, 13 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 51352022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).