2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one

C60H76N8O4 — CID 71554973

About 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one

2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one (PubChem CID 71554973) has the molecular formula C60H76N8O4 and a molecular weight of 973.32 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one
• PubChem CID: 71554973
• Molecular Formula: C60H76N8O4
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.60
• IUPAC Name: 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one
• SMILES: CC(C)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)C)N(C)Cc4ccccc4)C3)cc2)[nH]1)N(C)Cc1ccccc1
• InChI: InChI=1S/C60H76N8O4/c1-41(2)55(65(5)38-43-20-13-11-14-21-43)59(69)67-31-19-24-52(67)57-61-36-50(63-57)46-27-25-45(26-28-46)47-29-30-49-51-37-62-58(64-51)53-35-48(71-32-17-9-7-8-10-18-33-72-54(49)34-47)40-68(53)60(70)56(42(3)4)66(6)39-44-22-15-12-16-23-44/h11-16,20-23,25-30,34,36-37,41-42,48,52-53,55-56H,7-10,17-19,24,31-33,35,38-40H2,1-6H3,(H,61,63)(H,62,64)/t48-,52-,53-,55?,56?/m0/s1
• InChIKey: YNJLFXYJSMSHDS-BCEQBQPWSA-N
• XLogP: 11.50
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one?

The IUPAC name of 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one (CID 71554973) is 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one.

What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one?

The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one is CC(C)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)C)N(C)Cc4ccccc4)C3)cc2)[nH]1)N(C)Cc1ccccc1.

What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one?

The InChIKey is YNJLFXYJSMSHDS-BCEQBQPWSA-N. The full InChI is InChI=1S/C60H76N8O4/c1-41(2)55(65(5)38-43-20-13-11-14-21-43)59(69)67-31-19-24-52(67)57-61-36-50(63-57)46-27-25-45(26-28-46)47-29-30-49-51-37-62-58(64-51)53-35-48(71-32-17-9-7-8-10-18-33-72-54(49)34-47)40-68(53)60(70)56(42(3)4)66(6)39-44-22-15-12-16-23-44/h11-16,20-23,25-30,34,36-37,41-42,48,52-53,55-56H,7-10,17-19,24,31-33,35,38-40H2,1-6H3,(H,61,63)(H,62,64)/t48-,52-,53-,55?,56?/m0/s1.

What are the key properties of 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one?

2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one has a molecular weight of 973.32 g/mol, XLogP of 11.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[benzyl(methyl)amino]-3-methylbutanoyl]-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]-3-methylbutan-1-one is sourced from PubChem (CID 71554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).