N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C45H64ClF2N9O12S2 — CID 90798478

About N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 90798478) has the molecular formula C45H64ClF2N9O12S2 and a molecular weight of 1060.64 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 90798478
• Molecular Formula: C45H64ClF2N9O12S2
• Molecular Weight: 1060.64 g/mol
• Exact Mass: 1059.38
• IUPAC Name: N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CCCCCC(=O)NS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)NC(CC(C)C)(NC(=O)c2cnccn2)C(=O)NC(C(=O)NC(CC2CCCCC2)C(=O)NC(CC(F)F)C(=O)C(=O)NCC=O)C(C)CC)c1
• InChI: InChI=1S/C45H64ClF2N9O12S2/c1-6-8-10-15-37(59)56-70(66,67)31-21-30(46)22-32(23-31)71(68,69)57-45(25-27(3)4,55-41(62)35-26-49-16-17-50-35)44(65)54-38(28(5)7-2)42(63)53-34(20-29-13-11-9-12-14-29)40(61)52-33(24-36(47)48)39(60)43(64)51-18-19-58/h16-17,19,21-23,26-29,33-34,36,38,57H,6-15,18,20,24-25H2,1-5H3,(H,51,64)(H,52,61)(H,53,63)(H,54,65)(H,55,62)(H,56,59)
• InChIKey: WVDKSEAKUNGRNU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 314.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 90798478) is N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CCCCCC(=O)NS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)NC(CC(C)C)(NC(=O)c2cnccn2)C(=O)NC(C(=O)NC(CC2CCCCC2)C(=O)NC(CC(F)F)C(=O)C(=O)NCC=O)C(C)CC)c1.

What is the InChIKey of N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is WVDKSEAKUNGRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64ClF2N9O12S2/c1-6-8-10-15-37(59)56-70(66,67)31-21-30(46)22-32(23-31)71(68,69)57-45(25-27(3)4,55-41(62)35-26-49-16-17-50-35)44(65)54-38(28(5)7-2)42(63)53-34(20-29-13-11-9-12-14-29)40(61)52-33(24-36(47)48)39(60)43(64)51-18-19-58/h16-17,19,21-23,26-29,33-34,36,38,57H,6-15,18,20,24-25H2,1-5H3,(H,51,64)(H,52,61)(H,53,63)(H,54,65)(H,55,62)(H,56,59).

What are the key properties of N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1060.64 g/mol, XLogP of 2.98, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 90798478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).