methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate

C25H34IN3O6S — CID 59907093

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate (PubChem CID 59907093) has the molecular formula C25H34IN3O6S and a molecular weight of 631.53 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate
• PubChem CID: 59907093
• Molecular Formula: C25H34IN3O6S
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.12
• IUPAC Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate
• SMILES: C=CCCC(=O)N[C@H](C(=O)N1C[C@H](NS(=O)(=O)c2ccc(I)cc2)C[C@H]1C(=O)OC)C1CCCCC1
• InChI: InChI=1S/C25H34IN3O6S/c1-3-4-10-22(30)27-23(17-8-6-5-7-9-17)24(31)29-16-19(15-21(29)25(32)35-2)28-36(33,34)20-13-11-18(26)12-14-20/h3,11-14,17,19,21,23,28H,1,4-10,15-16H2,2H3,(H,27,30)/t19-,21+,23+/m1/s1
• InChIKey: IVHWHYHWPUNBQY-NWSQWKLXSA-N
• XLogP: 2.74
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate (CID 59907093) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate is C=CCCC(=O)N[C@H](C(=O)N1C[C@H](NS(=O)(=O)c2ccc(I)cc2)C[C@H]1C(=O)OC)C1CCCCC1.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate?

The InChIKey is IVHWHYHWPUNBQY-NWSQWKLXSA-N. The full InChI is InChI=1S/C25H34IN3O6S/c1-3-4-10-22(30)27-23(17-8-6-5-7-9-17)24(31)29-16-19(15-21(29)25(32)35-2)28-36(33,34)20-13-11-18(26)12-14-20/h3,11-14,17,19,21,23,28H,1,4-10,15-16H2,2H3,(H,27,30)/t19-,21+,23+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate has a molecular weight of 631.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).