N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide

C74H107ClFN11O18S2 — CID 59202790

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide (PubChem CID 59202790) has the molecular formula C74H107ClFN11O18S2 and a molecular weight of 1557.31 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide
• PubChem CID: 59202790
• Molecular Formula: C74H107ClFN11O18S2
• Molecular Weight: 1557.31 g/mol
• Exact Mass: 1555.69
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide
• SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C74H107ClFN11O18S2/c75-61-50-58(17-20-65(61)104-52-55-10-9-11-57(76)48-55)85-73-60-49-56(16-19-62(60)83-54-84-73)64-21-18-59(105-64)51-77-28-46-107(94,95)47-29-82-71(92)23-22-70(91)81-27-31-97-33-35-99-37-39-101-41-43-103-45-44-102-42-40-100-38-36-98-34-32-96-30-26-80-69(90)14-4-2-8-24-78-67(88)13-3-1-7-25-79-68(89)15-6-5-12-66-72-63(53-106-66)86-74(93)87-72/h9-11,16-21,48-50,54,63,66,72,77H,1-8,12-15,22-47,51-53H2,(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,84,85)(H2,86,87,93)/t63-,66-,72-/m0/s1
• InChIKey: WUAMUPQTNLDRPT-UECGIXTKSA-N
• XLogP: 6.85
• TPSA: 366.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.31
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide (CID 59202790) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide is O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide?

The InChIKey is WUAMUPQTNLDRPT-UECGIXTKSA-N. The full InChI is InChI=1S/C74H107ClFN11O18S2/c75-61-50-58(17-20-65(61)104-52-55-10-9-11-57(76)48-55)85-73-60-49-56(16-19-62(60)83-54-84-73)64-21-18-59(105-64)51-77-28-46-107(94,95)47-29-82-71(92)23-22-70(91)81-27-31-97-33-35-99-37-39-101-41-43-103-45-44-102-42-40-100-38-36-98-34-32-96-30-26-80-69(90)14-4-2-8-24-78-67(88)13-3-1-7-25-79-68(89)15-6-5-12-66-72-63(53-106-66)86-74(93)87-72/h9-11,16-21,48-50,54,63,66,72,77H,1-8,12-15,22-47,51-53H2,(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,84,85)(H2,86,87,93)/t63-,66-,72-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide has a molecular weight of 1557.31 g/mol, XLogP of 6.85, 61 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethylsulfonyl]ethyl]butanediamide is sourced from PubChem (CID 59202790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).