2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane

C63H85ClF2N6O7S2 — CID 176987725

About 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane

2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane (PubChem CID 176987725) has the molecular formula C63H85ClF2N6O7S2 and a molecular weight of 1175.99 g/mol. Its IUPAC name is 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane.

Molecular Properties

• Compound Name: 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane
• PubChem CID: 176987725
• Molecular Formula: C63H85ClF2N6O7S2
• Molecular Weight: 1175.99 g/mol
• Exact Mass: 1174.56
• IUPAC Name: 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane
• SMILES: C=CNC(=O)C(CCC)N(C)c1ccc(C2CCN(c3nc4cc(C(F)(F)SN5CCC(Nc6cccc(-c7sc(C=O)c(OC(C)(C)C(=O)O)c7Cl)c6)CC5(C)C)ccc4o3)CC2)c2cccc(C=O)c12.CC.CC.CC.CCC
• InChI: InChI=1S/C54H59ClF2N6O7S2.C3H8.3C2H6/c1-8-12-42(49(66)58-9-2)61(7)41-19-18-38(39-16-11-14-34(30-64)45(39)41)32-21-24-62(25-22-32)51-60-40-28-35(17-20-43(40)69-51)54(56,57)72-63-26-23-37(29-52(63,3)4)59-36-15-10-13-33(27-36)48-46(55)47(44(31-65)71-48)70-53(5,6)50(67)68;1-3-2;3*1-2/h9-11,13-20,27-28,30-32,37,42,59H,2,8,12,21-26,29H2,1,3-7H3,(H,58,66)(H,67,68);3H2,1-2H3;3*1-2H3
• InChIKey: BNBZSLUYAVATAN-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 157.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.99
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane?

The IUPAC name of 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane (CID 176987725) is 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane.

What is the SMILES notation for 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane?

The canonical SMILES for 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane is C=CNC(=O)C(CCC)N(C)c1ccc(C2CCN(c3nc4cc(C(F)(F)SN5CCC(Nc6cccc(-c7sc(C=O)c(OC(C)(C)C(=O)O)c7Cl)c6)CC5(C)C)ccc4o3)CC2)c2cccc(C=O)c12.CC.CC.CC.CCC.

What is the InChIKey of 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane?

The InChIKey is BNBZSLUYAVATAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59ClF2N6O7S2.C3H8.3C2H6/c1-8-12-42(49(66)58-9-2)61(7)41-19-18-38(39-16-11-14-34(30-64)45(39)41)32-21-24-62(25-22-32)51-60-40-28-35(17-20-43(40)69-51)54(56,57)72-63-26-23-37(29-52(63,3)4)59-36-15-10-13-33(27-36)48-46(55)47(44(31-65)71-48)70-53(5,6)50(67)68;1-3-2;3*1-2/h9-11,13-20,27-28,30-32,37,42,59H,2,8,12,21-26,29H2,1,3-7H3,(H,58,66)(H,67,68);3H2,1-2H3;3*1-2H3.

What are the key properties of 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane?

2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane has a molecular weight of 1175.99 g/mol, XLogP of 17.03, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane is sourced from PubChem (CID 176987725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).