(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C29H33N5O7 — CID 164691000

About (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164691000) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 164691000
• Molecular Formula: C29H33N5O7
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.24
• IUPAC Name: (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CCn3ccnc3C)C[C@@H]1NC2=O
• InChI: InChI=1S/C29H33N5O7/c1-18-30-9-11-33(18)10-8-28(36)34-15-21-26(16-34)41-23-6-4-19(12-24(23)39-3)14-31-27(35)17-40-25-13-20(29(37)32-21)5-7-22(25)38-2/h4-7,9,11-13,21,26H,8,10,14-17H2,1-3H3,(H,31,35)(H,32,37)/t21-,26-/m0/s1
• InChIKey: VIEMQQZVHAHKCS-LVXARBLLSA-N
• XLogP: 1.70
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164691000) is (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CCn3ccnc3C)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is VIEMQQZVHAHKCS-LVXARBLLSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-18-30-9-11-33(18)10-8-28(36)34-15-21-26(16-34)41-23-6-4-19(12-24(23)39-3)14-31-27(35)17-40-25-13-20(29(37)32-21)5-7-22(25)38-2/h4-7,9,11-13,21,26H,8,10,14-17H2,1-3H3,(H,31,35)(H,32,37)/t21-,26-/m0/s1.

What are the key properties of (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 563.61 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164691000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).