(3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C30H31N5O8S — CID 135109737

About (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 135109737) has the molecular formula C30H31N5O8S and a molecular weight of 621.67 g/mol. Its IUPAC name is (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 135109737
• Molecular Formula: C30H31N5O8S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.19
• IUPAC Name: (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C[C@@H]1NC2=O
• InChI: InChI=1S/C30H31N5O8S/c1-33-23-10-9-21(13-24(23)34(2)30(33)38)44(39,40)35-15-22-27(16-35)43-20-7-4-18(5-8-20)14-31-28(36)17-42-26-12-19(29(37)32-22)6-11-25(26)41-3/h4-13,22,27H,14-17H2,1-3H3,(H,31,36)(H,32,37)/t22-,27-/m0/s1
• InChIKey: GDFSKLJCDDQXDZ-CUNXSJBXSA-N
• XLogP: 1.14
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 135109737) is (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is GDFSKLJCDDQXDZ-CUNXSJBXSA-N. The full InChI is InChI=1S/C30H31N5O8S/c1-33-23-10-9-21(13-24(23)34(2)30(33)38)44(39,40)35-15-22-27(16-35)43-20-7-4-18(5-8-20)14-31-28(36)17-42-26-12-19(29(37)32-22)6-11-25(26)41-3/h4-13,22,27H,14-17H2,1-3H3,(H,31,36)(H,32,37)/t22-,27-/m0/s1.

What are the key properties of (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 621.67 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 135109737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).