(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C32H58F2N8O13 — CID 58520899

About (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 58520899) has the molecular formula C32H58F2N8O13 and a molecular weight of 800.85 g/mol. Its IUPAC name is (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• PubChem CID: 58520899
• Molecular Formula: C32H58F2N8O13
• Molecular Weight: 800.85 g/mol
• Exact Mass: 800.41
• IUPAC Name: (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• 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](NC(=O)[C@@H](O)C(F)(F)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4CC(N)C4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H58F2N8O13/c33-32(34,10-36)27(48)28(49)42-16-5-15(39)24(53-29-14(38)2-1-13(50-29)8-41-7-11-3-12(37)4-11)26(20(16)44)55-31-23(47)25(18(9-43)52-31)54-30-19(40)22(46)21(45)17(6-35)51-30/h1-2,11-27,29-31,41,43-48H,3-10,35-40H2,(H,42,49)/t11?,12?,13-,14+,15-,16+,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,29+,30+,31-/m0/s1
• InChIKey: CKVJXDZVIDPVGP-OUOSKSOJSA-N
• XLogP: -7.58
• TPSA: 374.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.85
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The IUPAC name of (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 58520899) is (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

What is the SMILES notation for (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The canonical SMILES for (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide 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](NC(=O)[C@@H](O)C(F)(F)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4CC(N)C4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The InChIKey is CKVJXDZVIDPVGP-OUOSKSOJSA-N. The full InChI is InChI=1S/C32H58F2N8O13/c33-32(34,10-36)27(48)28(49)42-16-5-15(39)24(53-29-14(38)2-1-13(50-29)8-41-7-11-3-12(37)4-11)26(20(16)44)55-31-23(47)25(18(9-43)52-31)54-30-19(40)22(46)21(45)17(6-35)51-30/h1-2,11-27,29-31,41,43-48H,3-10,35-40H2,(H,42,49)/t11?,12?,13-,14+,15-,16+,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,29+,30+,31-/m0/s1.

What are the key properties of (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 800.85 g/mol, XLogP of -7.58, 16 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-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-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-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 58520899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).