N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide

C23H40ClN5O6S — CID 73032114

About N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide (PubChem CID 73032114) has the molecular formula C23H40ClN5O6S and a molecular weight of 550.12 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
• PubChem CID: 73032114
• Molecular Formula: C23H40ClN5O6S
• Molecular Weight: 550.12 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
• SMILES: COCc1cn(CCCC2CCNC(C(=O)NC(C(C)Cl)C3OC(SC)C(O)C(O)C3O)CC2)nn1
• InChI: InChI=1S/C23H40ClN5O6S/c1-13(24)17(21-19(31)18(30)20(32)23(35-21)36-3)26-22(33)16-7-6-14(8-9-25-16)5-4-10-29-11-15(12-34-2)27-28-29/h11,13-14,16-21,23,25,30-32H,4-10,12H2,1-3H3,(H,26,33)
• InChIKey: DBHFHMPRFFSQCJ-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 150.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.12
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?

The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide (CID 73032114) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide.

What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?

The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide is COCc1cn(CCCC2CCNC(C(=O)NC(C(C)Cl)C3OC(SC)C(O)C(O)C3O)CC2)nn1.

What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?

The InChIKey is DBHFHMPRFFSQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClN5O6S/c1-13(24)17(21-19(31)18(30)20(32)23(35-21)36-3)26-22(33)16-7-6-14(8-9-25-16)5-4-10-29-11-15(12-34-2)27-28-29/h11,13-14,16-21,23,25,30-32H,4-10,12H2,1-3H3,(H,26,33).

What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide has a molecular weight of 550.12 g/mol, XLogP of 0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 73032114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).