2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

C31H38N6O7S — CID 165419621

About 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 165419621) has the molecular formula C31H38N6O7S and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 165419621
• Molecular Formula: C31H38N6O7S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COCc1nnc(NC(=O)CN2CC[C@@H]3NC(=O)CN(C)C(=O)CCc4ccc(c(OC)c4)Oc4cccc(c4)CO[C@H]3C2)s1
• InChI: InChI=1S/C31H38N6O7S/c1-36-16-27(38)32-23-11-12-37(17-28(39)33-31-35-34-29(45-31)19-41-2)15-26(23)43-18-21-5-4-6-22(13-21)44-24-9-7-20(8-10-30(36)40)14-25(24)42-3/h4-7,9,13-14,23,26H,8,10-12,15-19H2,1-3H3,(H,32,38)(H,33,35,39)/t23-,26-/m0/s1
• InChIKey: UFPCFVOMHLTDFY-OZXSUGGESA-N
• XLogP: 2.60
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 165419621) is 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is COCc1nnc(NC(=O)CN2CC[C@@H]3NC(=O)CN(C)C(=O)CCc4ccc(c(OC)c4)Oc4cccc(c4)CO[C@H]3C2)s1.

What is the InChIKey of 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is UFPCFVOMHLTDFY-OZXSUGGESA-N. The full InChI is InChI=1S/C31H38N6O7S/c1-36-16-27(38)32-23-11-12-37(17-28(39)33-31-35-34-29(45-31)19-41-2)15-26(23)43-18-21-5-4-6-22(13-21)44-24-9-7-20(8-10-30(36)40)14-25(24)42-3/h4-7,9,13-14,23,26H,8,10-12,15-19H2,1-3H3,(H,32,38)(H,33,35,39)/t23-,26-/m0/s1.

What are the key properties of 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 638.75 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 165419621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).