(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C32H33N3O7 — CID 137345045

About (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 137345045) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• PubChem CID: 137345045
• Molecular Formula: C32H33N3O7
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.23
• IUPAC Name: (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]1NC(=O)CC2
• InChI: InChI=1S/C32H33N3O7/c1-39-28-14-20-4-9-27(28)41-19-31(37)33-16-21-2-7-24(8-3-21)42-29-18-35(17-25(29)34-30(36)11-5-20)32(38)23-6-10-26-22(15-23)12-13-40-26/h2-4,6-10,14-15,25,29H,5,11-13,16-19H2,1H3,(H,33,37)(H,34,36)/t25-,29-/m0/s1
• InChIKey: GVWBSDJUMQBCQF-SVEHJYQDSA-N
• XLogP: 2.66
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The IUPAC name of (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 137345045) is (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

What is the SMILES notation for (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The canonical SMILES for (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]1NC(=O)CC2.

What is the InChIKey of (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The InChIKey is GVWBSDJUMQBCQF-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H33N3O7/c1-39-28-14-20-4-9-27(28)41-19-31(37)33-16-21-2-7-24(8-3-21)42-29-18-35(17-25(29)34-30(36)11-5-20)32(38)23-6-10-26-22(15-23)12-13-40-26/h2-4,6-10,14-15,25,29H,5,11-13,16-19H2,1H3,(H,33,37)(H,34,36)/t25-,29-/m0/s1.

What are the key properties of (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 571.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 137345045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).