N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide

C28H51FN5O9- — CID 90963082

About N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide (PubChem CID 90963082) has the molecular formula C28H51FN5O9- and a molecular weight of 620.74 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide
• PubChem CID: 90963082
• Molecular Formula: C28H51FN5O9-
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.37
• IUPAC Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide
• SMILES: C[CH-]CC(F)C(O)C(=O)NC1CC(N)C(OC2OC(CNCC3CC(N)C3)CCC2N)C(OC2OC(CO)CC2O)C1O
• InChI: InChI=1S/C28H51FN5O9/c1-2-3-17(29)22(37)26(39)34-20-9-19(32)24(25(23(20)38)43-28-21(36)8-16(12-35)41-28)42-27-18(31)5-4-15(40-27)11-33-10-13-6-14(30)7-13/h2,13-25,27-28,33,35-38H,3-12,30-32H2,1H3,(H,34,39)/q-1
• InChIKey: HBWSNARQOIGOKK-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 237.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide?

The IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide (CID 90963082) is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide.

What is the SMILES notation for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide?

The canonical SMILES for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide is C[CH-]CC(F)C(O)C(=O)NC1CC(N)C(OC2OC(CNCC3CC(N)C3)CCC2N)C(OC2OC(CO)CC2O)C1O.

What is the InChIKey of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide?

The InChIKey is HBWSNARQOIGOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN5O9/c1-2-3-17(29)22(37)26(39)34-20-9-19(32)24(25(23(20)38)43-28-21(36)8-16(12-35)41-28)42-27-18(31)5-4-15(40-27)11-33-10-13-6-14(30)7-13/h2,13-25,27-28,33,35-38H,3-12,30-32H2,1H3,(H,34,39)/q-1.

What are the key properties of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide?

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide has a molecular weight of 620.74 g/mol, XLogP of -2.73, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-3-fluoro-2-hydroxyhexanamide is sourced from PubChem (CID 90963082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).