6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

C31H38Cl2N4O5 — CID 6689718

About 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6689718) has the molecular formula C31H38Cl2N4O5 and a molecular weight of 617.57 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 6689718
• Molecular Formula: C31H38Cl2N4O5
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.22
• IUPAC Name: 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H38Cl2N4O5/c1-20-26(17-37-19-36-29(32)30(37)33)41-31(42-28(20)24-11-9-23(18-38)10-12-24)25-13-7-22(8-14-25)16-35-27(40)6-4-3-5-15-34-21(2)39/h7-14,19-20,26,28,31,38H,3-6,15-18H2,1-2H3,(H,34,39)(H,35,40)/t20-,26+,28+,31+/m1/s1
• InChIKey: SNPJNGIAWJKMSY-NEHDKYRSSA-N
• XLogP: 5.49
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6689718) is 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The InChIKey is SNPJNGIAWJKMSY-NEHDKYRSSA-N. The full InChI is InChI=1S/C31H38Cl2N4O5/c1-20-26(17-37-19-36-29(32)30(37)33)41-31(42-28(20)24-11-9-23(18-38)10-12-24)25-13-7-22(8-14-25)16-35-27(40)6-4-3-5-15-34-21(2)39/h7-14,19-20,26,28,31,38H,3-6,15-18H2,1-2H3,(H,34,39)(H,35,40)/t20-,26+,28+,31+/m1/s1.

What are the key properties of 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 617.57 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6689718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).