(2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one

C48H68N8O4 — CID 71554972

About (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one

(2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one (PubChem CID 71554972) has the molecular formula C48H68N8O4 and a molecular weight of 821.12 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one
• PubChem CID: 71554972
• Molecular Formula: C48H68N8O4
• Molecular Weight: 821.12 g/mol
• Exact Mass: 820.54
• IUPAC Name: (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one
• SMILES: CCN(CC)[C@H](C)C(=O)N1C[C@@H]2C[C@H]1c1ncc([nH]1)-c1ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)N(CC)CC)[nH]4)cc3)cc1OCCCCCCCCO2
• InChI: InChI=1S/C48H68N8O4/c1-7-53(8-2)33(5)47(57)55-25-17-18-42(55)45-49-30-40(51-45)36-21-19-35(20-22-36)37-23-24-39-41-31-50-46(52-41)43-29-38(32-56(43)48(58)34(6)54(9-3)10-4)59-26-15-13-11-12-14-16-27-60-44(39)28-37/h19-24,28,30-31,33-34,38,42-43H,7-18,25-27,29,32H2,1-6H3,(H,49,51)(H,50,52)/t33-,34+,38-,42-,43-/m0/s1
• InChIKey: LFKHQSSDOOBOCH-ZAGROAGISA-N
• XLogP: 8.65
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.12
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one?

The IUPAC name of (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one (CID 71554972) is (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one.

What is the SMILES notation for (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one?

The canonical SMILES for (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one is CCN(CC)[C@H](C)C(=O)N1C[C@@H]2C[C@H]1c1ncc([nH]1)-c1ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)N(CC)CC)[nH]4)cc3)cc1OCCCCCCCCO2.

What is the InChIKey of (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one?

The InChIKey is LFKHQSSDOOBOCH-ZAGROAGISA-N. The full InChI is InChI=1S/C48H68N8O4/c1-7-53(8-2)33(5)47(57)55-25-17-18-42(55)45-49-30-40(51-45)36-21-19-35(20-22-36)37-23-24-39-41-31-50-46(52-41)43-29-38(32-56(43)48(58)34(6)54(9-3)10-4)59-26-15-13-11-12-14-16-27-60-44(39)28-37/h19-24,28,30-31,33-34,38,42-43H,7-18,25-27,29,32H2,1-6H3,(H,49,51)(H,50,52)/t33-,34+,38-,42-,43-/m0/s1.

What are the key properties of (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one?

(2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one has a molecular weight of 821.12 g/mol, XLogP of 8.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(diethylamino)-1-[(2S)-2-[5-[4-[(1S,22S)-24-[(2R)-2-(diethylamino)propanoyl]-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]propan-1-one is sourced from PubChem (CID 71554972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).