(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

C30H34N4O6S — CID 170507761

About (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (PubChem CID 170507761) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

Molecular Properties

• Compound Name: (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• PubChem CID: 170507761
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3sc(C)nc3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
• InChI: InChI=1S/C30H34N4O6S/c1-18-29(41-19(2)32-18)30(37)34-13-12-24-23(16-34)33-28(36)17-39-25-10-6-20(14-26(25)38-3)7-11-27(35)31-15-21-4-8-22(40-24)9-5-21/h4-6,8-10,14,23-24H,7,11-13,15-17H2,1-3H3,(H,31,35)(H,33,36)/t23-,24-/m1/s1
• InChIKey: FHCCHMFEWOKYSY-DNQXCXABSA-N
• XLogP: 3.19
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The IUPAC name of (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (CID 170507761) is (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

What is the SMILES notation for (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The canonical SMILES for (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3sc(C)nc3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The InChIKey is FHCCHMFEWOKYSY-DNQXCXABSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-18-29(41-19(2)32-18)30(37)34-13-12-24-23(16-34)33-28(36)17-39-25-10-6-20(14-26(25)38-3)7-11-27(35)31-15-21-4-8-22(40-24)9-5-21/h4-6,8-10,14,23-24H,7,11-13,15-17H2,1-3H3,(H,31,35)(H,33,36)/t23-,24-/m1/s1.

What are the key properties of (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione has a molecular weight of 578.69 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is sourced from PubChem (CID 170507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).