tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate

C27H32N6O6S — CID 59471855

About tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59471855) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 59471855
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1
• InChI: InChI=1S/C27H32N6O6S/c1-16(2)40(37,38)20-12-10-18(11-13-20)21-15-29-23(28)22(31-21)25(35)33-32-24(34)19-8-6-17(7-9-19)14-30-26(36)39-27(3,4)5/h6-13,15-16H,14H2,1-5H3,(H2,28,29)(H,30,36)(H,32,34)(H,33,35)
• InChIKey: CKULQUMECHWHMF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 182.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate (CID 59471855) is tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is CKULQUMECHWHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-16(2)40(37,38)20-12-10-18(11-13-20)21-15-29-23(28)22(31-21)25(35)33-32-24(34)19-8-6-17(7-9-19)14-30-26(36)39-27(3,4)5/h6-13,15-16H,14H2,1-5H3,(H2,28,29)(H,30,36)(H,32,34)(H,33,35).

What are the key properties of tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 568.66 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).