[4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C37H60N6O7S — CID 166675828

About [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 166675828) has the molecular formula C37H60N6O7S and a molecular weight of 732.99 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 166675828
• Molecular Formula: C37H60N6O7S
• Molecular Weight: 732.99 g/mol
• Exact Mass: 732.42
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CSC(C)(C)Cc1nn(CCOCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)nc1CC(C)(C)C
• InChI: InChI=1S/C37H60N6O7S/c1-24(2)30(32(45)38-25(3)31(44)39-27-15-13-26(14-16-27)23-50-33(46)36(7,8)9)40-34(47)49-20-19-48-18-17-43-41-28(21-35(4,5)6)29(42-43)22-37(10,11)51-12/h13-16,24-25,30H,17-23H2,1-12H3,(H,38,45)(H,39,44)(H,40,47)/t25-,30-/m0/s1
• InChIKey: HYOLZXXBRUZQAO-QCDSWUKFSA-N
• XLogP: 5.55
• TPSA: 162.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 166675828) is [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CSC(C)(C)Cc1nn(CCOCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)nc1CC(C)(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is HYOLZXXBRUZQAO-QCDSWUKFSA-N. The full InChI is InChI=1S/C37H60N6O7S/c1-24(2)30(32(45)38-25(3)31(44)39-27-15-13-26(14-16-27)23-50-33(46)36(7,8)9)40-34(47)49-20-19-48-18-17-43-41-28(21-35(4,5)6)29(42-43)22-37(10,11)51-12/h13-16,24-25,30H,17-23H2,1-12H3,(H,38,45)(H,39,44)(H,40,47)/t25-,30-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 732.99 g/mol, XLogP of 5.55, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[2-[2-[4-(2,2-dimethylpropyl)-5-(2-methyl-2-methylsulfanylpropyl)triazol-2-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166675828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).