(10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one

C30H37N5O6S — CID 131921985

About (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one

(10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one (PubChem CID 131921985) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one.

Molecular Properties

• Compound Name: (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
• PubChem CID: 131921985
• Molecular Formula: C30H37N5O6S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
• SMILES: COCCCN1CC(=O)N[C@H]2CN(C(=O)c3csc(N)n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1
• InChI: InChI=1S/C30H37N5O6S/c1-38-12-4-10-34-15-20-7-8-26(39-2)27(14-20)41-22-6-3-5-21(13-22)18-40-25-9-11-35(16-23(25)32-28(36)17-34)29(37)24-19-42-30(31)33-24/h3,5-8,13-14,19,23,25H,4,9-12,15-18H2,1-2H3,(H2,31,33)(H,32,36)/t23-,25+/m0/s1
• InChIKey: WUYBKKZGDFRBMC-UKILVPOCSA-N
• XLogP: 3.29
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The IUPAC name of (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one (CID 131921985) is (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one.

What is the SMILES notation for (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The canonical SMILES for (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one is COCCCN1CC(=O)N[C@H]2CN(C(=O)c3csc(N)n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1.

What is the InChIKey of (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The InChIKey is WUYBKKZGDFRBMC-UKILVPOCSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-38-12-4-10-34-15-20-7-8-26(39-2)27(14-20)41-22-6-3-5-21(13-22)18-40-25-9-11-35(16-23(25)32-28(36)17-34)29(37)24-19-42-30(31)33-24/h3,5-8,13-14,19,23,25H,4,9-12,15-18H2,1-2H3,(H2,31,33)(H,32,36)/t23-,25+/m0/s1.

What are the key properties of (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

(10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one has a molecular weight of 595.72 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-13-(2-amino-1,3-thiazole-4-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one is sourced from PubChem (CID 131921985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).