(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C35H39N3O7 — CID 165424498

About (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 165424498) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• PubChem CID: 165424498
• Molecular Formula: C35H39N3O7
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• SMILES: CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C35H39N3O7/c1-22(2)20-43-28-15-26-16-29(17-28)45-27-6-4-5-23(13-27)21-44-32-18-38(11-9-30(32)36-33(39)19-37(3)34(26)40)35(41)25-7-8-31-24(14-25)10-12-42-31/h4-8,13-17,22,30,32H,9-12,18-21H2,1-3H3,(H,36,39)/t30-,32-/m0/s1
• InChIKey: AYKQDSZYNMUWPQ-CDZUIXILSA-N
• XLogP: 4.45
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 165424498) is (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The InChIKey is AYKQDSZYNMUWPQ-CDZUIXILSA-N. The full InChI is InChI=1S/C35H39N3O7/c1-22(2)20-43-28-15-26-16-29(17-28)45-27-6-4-5-23(13-27)21-44-32-18-38(11-9-30(32)36-33(39)19-37(3)34(26)40)35(41)25-7-8-31-24(14-25)10-12-42-31/h4-8,13-17,22,30,32H,9-12,18-21H2,1-3H3,(H,36,39)/t30-,32-/m0/s1.

What are the key properties of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 613.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 165424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).