2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one

C54H62N6O4 — CID 71555424

About 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one (PubChem CID 71555424) has the molecular formula C54H62N6O4 and a molecular weight of 859.13 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
• PubChem CID: 71555424
• Molecular Formula: C54H62N6O4
• Molecular Weight: 859.13 g/mol
• Exact Mass: 858.48
• IUPAC Name: 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
• SMILES: CC(C)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)C(C)(C)c4ccccc4)C3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C54H62N6O4/c1-53(2,40-18-11-9-12-19-40)51(61)59-29-17-22-46(59)49-55-34-44(57-49)38-25-23-37(24-26-38)39-27-28-43-45-35-56-50(58-45)47-33-42(63-30-15-7-5-6-8-16-31-64-48(43)32-39)36-60(47)52(62)54(3,4)41-20-13-10-14-21-41/h9-14,18-21,23-28,32,34-35,42,46-47H,5-8,15-17,22,29-31,33,36H2,1-4H3,(H,55,57)(H,56,58)/t42-,46-,47-/m0/s1
• InChIKey: ADQFHXGCLAGGMK-JQDVYGSZSA-N
• XLogP: 11.14
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.13
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one?

The IUPAC name of 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one (CID 71555424) is 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one.

What is the SMILES notation for 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one?

The canonical SMILES for 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one is CC(C)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)C(C)(C)c4ccccc4)C3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one?

The InChIKey is ADQFHXGCLAGGMK-JQDVYGSZSA-N. The full InChI is InChI=1S/C54H62N6O4/c1-53(2,40-18-11-9-12-19-40)51(61)59-29-17-22-46(59)49-55-34-44(57-49)38-25-23-37(24-26-38)39-27-28-43-45-35-56-50(58-45)47-33-42(63-30-15-7-5-6-8-16-31-64-48(43)32-39)36-60(47)52(62)54(3,4)41-20-13-10-14-21-41/h9-14,18-21,23-28,32,34-35,42,46-47H,5-8,15-17,22,29-31,33,36H2,1-4H3,(H,55,57)(H,56,58)/t42-,46-,47-/m0/s1.

What are the key properties of 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one?

2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one has a molecular weight of 859.13 g/mol, XLogP of 11.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2S)-2-[5-[4-[(1S,22S)-24-(2-methyl-2-phenylpropanoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 71555424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).