(2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide

C63H75N5O6 — CID 158926661

About (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 158926661) has the molecular formula C63H75N5O6 and a molecular weight of 998.32 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158926661
• Molecular Formula: C63H75N5O6
• Molecular Weight: 998.32 g/mol
• Exact Mass: 997.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCCCCCC(=O)C[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ccc4ncncc4c3)cc2)C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C63H75N5O6/c1-6-55(47-20-14-12-15-21-47)60(48-22-16-13-17-23-48)49-30-33-54(34-31-49)74-37-36-67(5)59(71)25-19-11-9-7-8-10-18-24-52(69)39-56(63(2,3)4)62(73)68-43-53(70)40-58(68)61(72)65-41-45-26-28-46(29-27-45)50-32-35-57-51(38-50)42-64-44-66-57/h12-17,20-23,26-35,38,42,44,53,56,58,70H,6-11,18-19,24-25,36-37,39-41,43H2,1-5H3,(H,65,72)/b60-55-/t53-,56-,58+/m1/s1
• InChIKey: CVRPBHIFJOJSLO-VEOIYQRKSA-N
• XLogP: 11.91
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.32
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 158926661) is (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCCCCCC(=O)C[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ccc4ncncc4c3)cc2)C(C)(C)C)cc1)c1ccccc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is CVRPBHIFJOJSLO-VEOIYQRKSA-N. The full InChI is InChI=1S/C63H75N5O6/c1-6-55(47-20-14-12-15-21-47)60(48-22-16-13-17-23-48)49-30-33-54(34-31-49)74-37-36-67(5)59(71)25-19-11-9-7-8-10-18-24-52(69)39-56(63(2,3)4)62(73)68-43-53(70)40-58(68)61(72)65-41-45-26-28-46(29-27-45)50-32-35-57-51(38-50)42-64-44-66-57/h12-17,20-23,26-35,38,42,44,53,56,58,70H,6-11,18-19,24-25,36-37,39-41,43H2,1-5H3,(H,65,72)/b60-55-/t53-,56-,58+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 998.32 g/mol, XLogP of 11.91, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-14-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,14-dioxotetradecanoyl]-4-hydroxy-N-[(4-quinazolin-6-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158926661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).