methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C26H29N5O4S — CID 42501588

About methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42501588) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
• PubChem CID: 42501588
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
• SMILES: C=CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1
• InChI: InChI=1S/C26H29N5O4S/c1-4-12-35-24-11-6-5-8-18(24)15-30-16-20(31-17-22(28-29-31)26(33)34-2)14-23(30)25(32)27-19-9-7-10-21(13-19)36-3/h4-11,13,17,20,23H,1,12,14-16H2,2-3H3,(H,27,32)/t20-,23-/m0/s1
• InChIKey: XJPNFYVJBPBFEV-REWPJTCUSA-N
• XLogP: 3.81
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 42501588) is methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is C=CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1.

What is the InChIKey of methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The InChIKey is XJPNFYVJBPBFEV-REWPJTCUSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-4-12-35-24-11-6-5-8-18(24)15-30-16-20(31-17-22(28-29-31)26(33)34-2)14-23(30)25(32)27-19-9-7-10-21(13-19)36-3/h4-11,13,17,20,23H,1,12,14-16H2,2-3H3,(H,27,32)/t20-,23-/m0/s1.

What are the key properties of methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?

methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42501588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).