tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate

C27H35ClN8O4 — CID 91334376

About tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate (PubChem CID 91334376) has the molecular formula C27H35ClN8O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate
• PubChem CID: 91334376
• Molecular Formula: C27H35ClN8O4
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.25
• IUPAC Name: tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CC1CCCNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O
• InChI: InChI=1S/C27H35ClN8O4/c1-27(2,3)40-26(39)33-13-20-11-18(20)8-6-10-30-24-25(38)35(22(28)14-32-24)15-23(37)31-12-19-7-4-5-9-21(19)36-17-29-16-34-36/h4-5,7,9,14,16-18,20H,6,8,10-13,15H2,1-3H3,(H,30,32)(H,31,37)(H,33,39)
• InChIKey: QUMYAIDTQZTKMP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate (CID 91334376) is tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC1CCCNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O.

What is the InChIKey of tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate?

The InChIKey is QUMYAIDTQZTKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O4/c1-27(2,3)40-26(39)33-13-20-11-18(20)8-6-10-30-24-25(38)35(22(28)14-32-24)15-23(37)31-12-19-7-4-5-9-21(19)36-17-29-16-34-36/h4-5,7,9,14,16-18,20H,6,8,10-13,15H2,1-3H3,(H,30,32)(H,31,37)(H,33,39).

What are the key properties of tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate?

tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate has a molecular weight of 571.08 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[3-[[5-chloro-3-oxo-4-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrazin-2-yl]amino]propyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 91334376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).