Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate

C₃₁H₃₃N₅O₅ — CID 155925102

About Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate

Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate (PubChem CID 155925102) has the molecular formula C₃₁H₃₃N₅O₅ and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate.

Molecular Properties

• Compound Name: Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
• PubChem CID: 155925102
• Molecular Formula: C₃₁H₃₃N₅O₅
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
• SMILES: COC(=O)CCCn1cc(-c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)c2)nn1
• InChI: InChI=1S/C31H33N5O5/c1-35(25-14-16-26(40-2)17-15-25)31(39)27(19-22-9-5-4-6-10-22)32-30(38)24-12-7-11-23(20-24)28-21-36(34-33-28)18-8-13-29(37)41-3/h4-7,9-12,14-17,20-21,27H,8,13,18-19H2,1-3H3,(H,32,38)/t27-/m0/s1
• InChIKey: IBTOTUAQOCXZJA-MHZLTWQESA-N
• XLogP: 3.91
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The IUPAC name of Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate (CID 155925102) is methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate.

What is the SMILES notation for Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The canonical SMILES for Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate is COC(=O)CCCn1cc(-c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)c2)nn1.

What is the InChIKey of Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The InChIKey is IBTOTUAQOCXZJA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O5/c1-35(25-14-16-26(40-2)17-15-25)31(39)27(19-22-9-5-4-6-10-22)32-30(38)24-12-7-11-23(20-24)28-21-36(34-33-28)18-8-13-29(37)41-3/h4-7,9-12,14-17,20-21,27H,8,13,18-19H2,1-3H3,(H,32,38)/t27-/m0/s1.

What are the key properties of Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate has a molecular weight of 555.64 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate is sourced from PubChem (CID 155925102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155925102 — identifiers, structure, computed properties (public domain)

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