(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C29H35N5O6S — CID 131898187

About (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131898187) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131898187
• Molecular Formula: C29H35N5O6S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.23
• IUPAC Name: (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3nccs3)C[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C29H35N5O6S/c1-37-10-11-38-23-14-21-15-24(16-23)40-22-4-2-3-20(13-22)19-39-26-17-34(18-27-30-8-12-41-27)9-5-25(26)33-29(36)32-7-6-31-28(21)35/h2-4,8,12-16,25-26H,5-7,9-11,17-19H2,1H3,(H,31,35)(H2,32,33,36)/t25-,26-/m0/s1
• InChIKey: DIXYJWQODZARTC-UIOOFZCWSA-N
• XLogP: 3.16
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131898187) is (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3nccs3)C[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is DIXYJWQODZARTC-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-37-10-11-38-23-14-21-15-24(16-23)40-22-4-2-3-20(13-22)19-39-26-17-34(18-27-30-8-12-41-27)9-5-25(26)33-29(36)32-7-6-31-28(21)35/h2-4,8,12-16,25-26H,5-7,9-11,17-19H2,1H3,(H,31,35)(H2,32,33,36)/t25-,26-/m0/s1.

What are the key properties of (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 581.70 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131898187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).