2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid

C50H50ClFN6O9S2 — CID 176987724

About 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid

2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid (PubChem CID 176987724) has the molecular formula C50H50ClFN6O9S2 and a molecular weight of 997.57 g/mol. Its IUPAC name is 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid
• PubChem CID: 176987724
• Molecular Formula: C50H50ClFN6O9S2
• Molecular Weight: 997.57 g/mol
• Exact Mass: 996.28
• IUPAC Name: 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid
• SMILES: CNC(=O)CCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CS(=O)N7CCC(Nc8cccc(-c9sc(C=O)c(OCC(=O)O)c9Cl)c8F)CC7(C)C)ccc6o5)CC4)ccc1c23
• InChI: InChI=1S/C50H50ClFN6O9S2/c1-50(2)23-30(54-36-9-5-8-35(45(36)52)47-44(51)46(40(25-60)68-47)66-26-42(62)63)18-21-57(50)69(65)27-28-10-14-39-37(22-28)55-49(67-39)56-19-16-29(17-20-56)32-12-13-38-43-33(32)6-4-7-34(43)48(64)58(38)31(24-59)11-15-41(61)53-3/h4-10,12-14,22,24-25,29-31,54H,11,15-21,23,26-27H2,1-3H3,(H,53,61)(H,62,63)
• InChIKey: MDEGDOKTRWLHRM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 191.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.57
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid?

The IUPAC name of 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid (CID 176987724) is 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid?

The canonical SMILES for 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid is CNC(=O)CCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CS(=O)N7CCC(Nc8cccc(-c9sc(C=O)c(OCC(=O)O)c9Cl)c8F)CC7(C)C)ccc6o5)CC4)ccc1c23.

What is the InChIKey of 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid?

The InChIKey is MDEGDOKTRWLHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50ClFN6O9S2/c1-50(2)23-30(54-36-9-5-8-35(45(36)52)47-44(51)46(40(25-60)68-47)66-26-42(62)63)18-21-57(50)69(65)27-28-10-14-39-37(22-28)55-49(67-39)56-19-16-29(17-20-56)32-12-13-38-43-33(32)6-4-7-34(43)48(64)58(38)31(24-59)11-15-41(61)53-3/h4-10,12-14,22,24-25,29-31,54H,11,15-21,23,26-27H2,1-3H3,(H,53,61)(H,62,63).

What are the key properties of 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid?

2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid has a molecular weight of 997.57 g/mol, XLogP of 8.73, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 176987724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).