[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C46H62N8O10S2 — CID 146174604

About [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 146174604) has the molecular formula C46H62N8O10S2 and a molecular weight of 951.18 g/mol. Its IUPAC name is [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 146174604
• Molecular Formula: C46H62N8O10S2
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.40
• IUPAC Name: [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C46H62N8O10S2/c1-27(2)35(47-43(59)63-45(5,6)7)39(57)61-25-31(29-19-13-11-14-20-29)37(55)49-41-53-51-33(65-41)23-17-18-24-34-52-54-42(66-34)50-38(56)32(30-21-15-12-16-22-30)26-62-40(58)36(28(3)4)48-44(60)64-46(8,9)10/h11-16,19-22,27-28,31-32,35-36H,17-18,23-26H2,1-10H3,(H,47,59)(H,48,60)(H,49,53,55)(H,50,54,56)/t31?,32?,35-,36?/m0/s1
• InChIKey: CIFWIWBKBFAISZ-ISOYJSCESA-N
• XLogP: 7.58
• TPSA: 239.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 146174604) is [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc3)s2)s1)c1ccccc1.

What is the InChIKey of [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is CIFWIWBKBFAISZ-ISOYJSCESA-N. The full InChI is InChI=1S/C46H62N8O10S2/c1-27(2)35(47-43(59)63-45(5,6)7)39(57)61-25-31(29-19-13-11-14-20-29)37(55)49-41-53-51-33(65-41)23-17-18-24-34-52-54-42(66-34)50-38(56)32(30-21-15-12-16-22-30)26-62-40(58)36(28(3)4)48-44(60)64-46(8,9)10/h11-16,19-22,27-28,31-32,35-36H,17-18,23-26H2,1-10H3,(H,47,59)(H,48,60)(H,49,53,55)(H,50,54,56)/t31?,32?,35-,36?/m0/s1.

What are the key properties of [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 951.18 g/mol, XLogP of 7.58, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 146174604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).