(3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

C27H28N4O6S — CID 164699431

About (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

(3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (PubChem CID 164699431) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• PubChem CID: 164699431
• Molecular Formula: C27H28N4O6S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.17
• IUPAC Name: (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• SMILES: COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cscn3)CC[C@H]1O2
• InChI: InChI=1S/C27H28N4O6S/c1-16-3-4-17-9-23(16)36-13-25(32)28-11-18-5-6-19(10-24(18)35-2)37-22-7-8-31(12-20(22)30-26(17)33)27(34)21-14-38-15-29-21/h3-6,9-10,14-15,20,22H,7-8,11-13H2,1-2H3,(H,28,32)(H,30,33)/t20-,22+/m0/s1
• InChIKey: VFGGMQOUITXBIY-RBBKRZOGSA-N
• XLogP: 2.56
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (CID 164699431) is (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cscn3)CC[C@H]1O2.

What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The InChIKey is VFGGMQOUITXBIY-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-16-3-4-17-9-23(16)36-13-25(32)28-11-18-5-6-19(10-24(18)35-2)37-22-7-8-31(12-20(22)30-26(17)33)27(34)21-14-38-15-29-21/h3-6,9-10,14-15,20,22H,7-8,11-13H2,1-2H3,(H,28,32)(H,30,33)/t20-,22+/m0/s1.

What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

(3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione has a molecular weight of 536.61 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is sourced from PubChem (CID 164699431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).