(3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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

C28H30N4O6S — CID 135116597

About (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 135116597) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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: 135116597
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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: CCCc1nc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cs1
• InChI: InChI=1S/C28H30N4O6S/c1-3-4-26-30-21(16-39-26)28(35)32-13-20-24(14-32)38-19-8-5-17(6-9-19)12-29-25(33)15-37-23-11-18(27(34)31-20)7-10-22(23)36-2/h5-11,16,20,24H,3-4,12-15H2,1-2H3,(H,29,33)(H,31,34)/t20-,24-/m0/s1
• InChIKey: LHTUEGIYNJAZEN-RDPSFJRHSA-N
• XLogP: 2.81
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 135116597) is (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 CCCc1nc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cs1.

What is the InChIKey of (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 LHTUEGIYNJAZEN-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-3-4-26-30-21(16-39-26)28(35)32-13-20-24(14-32)38-19-8-5-17(6-9-19)12-29-25(33)15-37-23-11-18(27(34)31-20)7-10-22(23)36-2/h5-11,16,20,24H,3-4,12-15H2,1-2H3,(H,29,33)(H,31,34)/t20-,24-/m0/s1.

What are the key properties of (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 550.64 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-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 135116597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).