[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

C26H29ClN6O6 — CID 18613172

About [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 18613172) has the molecular formula C26H29ClN6O6 and a molecular weight of 557.01 g/mol. Its IUPAC name is [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
• PubChem CID: 18613172
• Molecular Formula: C26H29ClN6O6
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.18
• IUPAC Name: [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
• SMILES: CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3nncc3COC3CCCCO3)c2)cc1Cl
• InChI: InChI=1S/C26H29ClN6O6/c1-32(2)22-12-21(30-26(36)37)20(11-19(22)27)29-24(35)13-23(34)16-6-5-7-17(10-16)33-18(14-28-31-33)15-39-25-8-3-4-9-38-25/h5-7,10-12,14,25,30H,3-4,8-9,13,15H2,1-2H3,(H,29,35)(H,36,37)
• InChIKey: KDIZPBUVWDAHPF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The IUPAC name of [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 18613172) is [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

What is the SMILES notation for [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The canonical SMILES for [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3nncc3COC3CCCCO3)c2)cc1Cl.

What is the InChIKey of [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The InChIKey is KDIZPBUVWDAHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O6/c1-32(2)22-12-21(30-26(36)37)20(11-19(22)27)29-24(35)13-23(34)16-6-5-7-17(10-16)33-18(14-28-31-33)15-39-25-8-3-4-9-38-25/h5-7,10-12,14,25,30H,3-4,8-9,13,15H2,1-2H3,(H,29,35)(H,36,37).

What are the key properties of [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 557.01 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 18613172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).