N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane

C54H74ClN11O3S — CID 176679788

About N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane

N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane (PubChem CID 176679788) has the molecular formula C54H74ClN11O3S and a molecular weight of 992.78 g/mol. Its IUPAC name is N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane.

Molecular Properties

• Compound Name: N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane
• PubChem CID: 176679788
• Molecular Formula: C54H74ClN11O3S
• Molecular Weight: 992.78 g/mol
• Exact Mass: 991.54
• IUPAC Name: N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane
• SMILES: CCC(C)C.[H]/N=C(\C(C)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CC(N3CCC(C(Nc4cccc(Sc5ncc(N6CCC(C)(N)CC6)nc5N)c4Cl)=C4CCC4)CC3)C2)cc1
• InChI: InChI=1S/C49H62ClN11O3S.C5H12/c1-29(2)36-23-37(40(64)24-39(36)63)47(53)61(46(52)30(3)62)34-13-11-31(12-14-34)26-58-27-35(28-58)59-19-15-33(16-20-59)44(32-7-5-8-32)56-38-9-6-10-41(43(38)50)65-48-45(51)57-42(25-55-48)60-21-17-49(4,54)18-22-60;1-4-5(2)3/h6,9-14,23-25,29,33,35,52-53,56,63-64H,5,7-8,15-22,26-28,54H2,1-4H3,(H2,51,57);5H,4H2,1-3H3/b52-46+,53-47+
• InChIKey: HSQQSQBZYGFBKN-XABYMUGKSA-N
• XLogP: 10.61
• TPSA: 208.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	992.78
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane?

The IUPAC name of N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane (CID 176679788) is N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane.

What is the SMILES notation for N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane?

The canonical SMILES for N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane is CCC(C)C.[H]/N=C(\C(C)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CC(N3CCC(C(Nc4cccc(Sc5ncc(N6CCC(C)(N)CC6)nc5N)c4Cl)=C4CCC4)CC3)C2)cc1.

What is the InChIKey of N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane?

The InChIKey is HSQQSQBZYGFBKN-XABYMUGKSA-N. The full InChI is InChI=1S/C49H62ClN11O3S.C5H12/c1-29(2)36-23-37(40(64)24-39(36)63)47(53)61(46(52)30(3)62)34-13-11-31(12-14-34)26-58-27-35(28-58)59-19-15-33(16-20-59)44(32-7-5-8-32)56-38-9-6-10-41(43(38)50)65-48-45(51)57-42(25-55-48)60-21-17-49(4,54)18-22-60;1-4-5(2)3/h6,9-14,23-25,29,33,35,52-53,56,63-64H,5,7-8,15-22,26-28,54H2,1-4H3,(H2,51,57);5H,4H2,1-3H3/b52-46+,53-47+;.

What are the key properties of N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane?

N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane has a molecular weight of 992.78 g/mol, XLogP of 10.61, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane is sourced from PubChem (CID 176679788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).