2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide

C54H59ClN6O7S2 — CID 176987908

About 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide

2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 176987908) has the molecular formula C54H59ClN6O7S2 and a molecular weight of 1003.69 g/mol. Its IUPAC name is 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide
• PubChem CID: 176987908
• Molecular Formula: C54H59ClN6O7S2
• Molecular Weight: 1003.69 g/mol
• Exact Mass: 1002.36
• IUPAC Name: 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N(C)c1ccc(C2CCN(c3nc4cc(CSN5C6CC(Nc7cccc(-c8sc(C=O)c(OCC=O)c8Cl)c7)C(C6(C)C)C5(C)C)ccc4o3)CC2)c2cccc(C=O)c12
• InChI: InChI=1S/C54H59ClN6O7S2/c1-53(2)45-28-40(57-36-12-7-10-34(27-36)49-47(55)48(67-25-24-63)44(30-65)70-49)50(53)54(3,4)61(45)69-31-32-15-18-43-39(26-32)58-52(68-43)60-21-19-33(20-22-60)37-16-17-41(46-35(29-64)11-8-13-38(37)46)59(6)42(14-9-23-62)51(66)56-5/h7-8,10-13,15-18,23-24,26-27,29-30,33,40,42,45,50,57H,9,14,19-22,25,28,31H2,1-6H3,(H,56,66)
• InChIKey: CXOOBRYWIUYPGE-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 154.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.69
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide (CID 176987908) is 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)c1ccc(C2CCN(c3nc4cc(CSN5C6CC(Nc7cccc(-c8sc(C=O)c(OCC=O)c8Cl)c7)C(C6(C)C)C5(C)C)ccc4o3)CC2)c2cccc(C=O)c12.

What is the InChIKey of 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide?

The InChIKey is CXOOBRYWIUYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59ClN6O7S2/c1-53(2)45-28-40(57-36-12-7-10-34(27-36)49-47(55)48(67-25-24-63)44(30-65)70-49)50(53)54(3,4)61(45)69-31-32-15-18-43-39(26-32)58-52(68-43)60-21-19-33(20-22-60)37-16-17-41(46-35(29-64)11-8-13-38(37)46)59(6)42(14-9-23-62)51(66)56-5/h7-8,10-13,15-18,23-24,26-27,29-30,33,40,42,45,50,57H,9,14,19-22,25,28,31H2,1-6H3,(H,56,66).

What are the key properties of 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide?

2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 1003.69 g/mol, XLogP of 10.62, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176987908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).