2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C31H36Cl2N6O6S — CID 68585061

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68585061) has the molecular formula C31H36Cl2N6O6S and a molecular weight of 691.64 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 68585061
• Molecular Formula: C31H36Cl2N6O6S
• Molecular Weight: 691.64 g/mol
• Exact Mass: 690.18
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)NCCNc1cnc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
• InChI: InChI=1S/C31H36Cl2N6O6S/c1-30(2,3)27(28(40)41)39(46(43,44)23-15-20(32)14-21(33)16-23)22-7-8-24-19(13-22)9-12-38(24)26-18-36-25(17-37-26)34-10-11-35-29(42)45-31(4,5)6/h7-9,12-18,27H,10-11H2,1-6H3,(H,34,36)(H,35,42)(H,40,41)
• InChIKey: AFOSEWKCSDTSMJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68585061) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)NCCNc1cnc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is AFOSEWKCSDTSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O6S/c1-30(2,3)27(28(40)41)39(46(43,44)23-15-20(32)14-21(33)16-23)22-7-8-24-19(13-22)9-12-38(24)26-18-36-25(17-37-26)34-10-11-35-29(42)45-31(4,5)6/h7-9,12-18,27H,10-11H2,1-6H3,(H,34,36)(H,35,42)(H,40,41).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 691.64 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrazin-2-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68585061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).