(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C26H28N6O4S2 — CID 134302619

About (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 134302619) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 134302619
• Molecular Formula: C26H28N6O4S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.16
• IUPAC Name: (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: COC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OC)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C26H28N6O4S2/c1-35-21(17-11-5-3-6-12-17)23(33)27-25-31-29-19(37-25)15-9-10-16-20-30-32-26(38-20)28-24(34)22(36-2)18-13-7-4-8-14-18/h3-8,11-14,21-22H,9-10,15-16H2,1-2H3,(H,27,31,33)(H,28,32,34)/t21-,22?/m1/s1
• InChIKey: FRBMNEDJSOBHHU-ZMFCMNQTSA-N
• XLogP: 4.61
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.61
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 (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 134302619) is (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is COC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OC)c3ccccc3)s2)s1)c1ccccc1.

What is the InChIKey of (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is FRBMNEDJSOBHHU-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-35-21(17-11-5-3-6-12-17)23(33)27-25-31-29-19(37-25)15-9-10-16-20-30-32-26(38-20)28-24(34)22(36-2)18-13-7-4-8-14-18/h3-8,11-14,21-22H,9-10,15-16H2,1-2H3,(H,27,31,33)(H,28,32,34)/t21-,22?/m1/s1.

What are the key properties of (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 552.68 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 134302619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).