tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

C26H31ClN6O4 — CID 86586906

About tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86586906) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• PubChem CID: 86586906
• Molecular Formula: C26H31ClN6O4
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.21
• IUPAC Name: tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• SMILES: CC(C)CNc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl
• InChI: InChI=1S/C26H31ClN6O4/c1-16(2)15-28-20-13-22(31-25(36)37-26(3,4)5)21(12-19(20)27)30-24(35)14-23(34)17-7-6-8-18(11-17)33-10-9-29-32-33/h6-13,16,28H,14-15H2,1-5H3,(H,30,35)(H,31,36)
• InChIKey: LPBYMROUDRBTBG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86586906) is tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is CC(C)CNc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl.

What is the InChIKey of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The InChIKey is LPBYMROUDRBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-16(2)15-28-20-13-22(31-25(36)37-26(3,4)5)21(12-19(20)27)30-24(35)14-23(34)17-7-6-8-18(11-17)33-10-9-29-32-33/h6-13,16,28H,14-15H2,1-5H3,(H,30,35)(H,31,36).

What are the key properties of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 527.03 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).