(2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C33H40F2N4O7 — CID 25113084

About (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 25113084) has the molecular formula C33H40F2N4O7 and a molecular weight of 642.70 g/mol. Its IUPAC name is (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• PubChem CID: 25113084
• Molecular Formula: C33H40F2N4O7
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.29
• IUPAC Name: (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• SMILES: CC1(O)[C@H](O)[C@@H](CO)O[C@H]1n1c(NCc2ccc(C(F)(F)c3ccccc3)c(OCCCCN(CO)CO)c2)nc2ccccc21
• InChI: InChI=1S/C33H40F2N4O7/c1-32(44)29(43)28(19-40)46-30(32)39-26-12-6-5-11-25(26)37-31(39)36-18-22-13-14-24(33(34,35)23-9-3-2-4-10-23)27(17-22)45-16-8-7-15-38(20-41)21-42/h2-6,9-14,17,28-30,40-44H,7-8,15-16,18-21H2,1H3,(H,36,37)/t28-,29-,30-,32?/m1/s1
• InChIKey: RMSFKVGFSGFNFL-GMKTXJJHSA-N
• XLogP: 3.15
• TPSA: 152.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 25113084) is (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC1(O)[C@H](O)[C@@H](CO)O[C@H]1n1c(NCc2ccc(C(F)(F)c3ccccc3)c(OCCCCN(CO)CO)c2)nc2ccccc21.

What is the InChIKey of (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The InChIKey is RMSFKVGFSGFNFL-GMKTXJJHSA-N. The full InChI is InChI=1S/C33H40F2N4O7/c1-32(44)29(43)28(19-40)46-30(32)39-26-12-6-5-11-25(26)37-31(39)36-18-22-13-14-24(33(34,35)23-9-3-2-4-10-23)27(17-22)45-16-8-7-15-38(20-41)21-42/h2-6,9-14,17,28-30,40-44H,7-8,15-16,18-21H2,1H3,(H,36,37)/t28-,29-,30-,32?/m1/s1.

What are the key properties of (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

(2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 642.70 g/mol, XLogP of 3.15, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 25113084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).