(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

C25H38N6O5S — CID 67747875

About (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 67747875) has the molecular formula C25H38N6O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 67747875
• Molecular Formula: C25H38N6O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.26
• IUPAC Name: (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(=O)/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C25H38N6O5S/c1-3-22(32)28-25(26)30-14-11-19(12-15-30)17-27-23(33)21-10-7-13-31(21)24(34)20(29-37(2,35)36)16-18-8-5-4-6-9-18/h4-6,8-9,19-21,29H,3,7,10-17H2,1-2H3,(H,27,33)(H2,26,28,32)/t20-,21+/m1/s1
• InChIKey: PXFIBBUARDPJCJ-RTWAWAEBSA-N
• XLogP: 0.22
• TPSA: 154.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 67747875) is (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is CCC(=O)/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PXFIBBUARDPJCJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H38N6O5S/c1-3-22(32)28-25(26)30-14-11-19(12-15-30)17-27-23(33)21-10-7-13-31(21)24(34)20(29-37(2,35)36)16-18-8-5-4-6-9-18/h4-6,8-9,19-21,29H,3,7,10-17H2,1-2H3,(H,27,33)(H2,26,28,32)/t20-,21+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67747875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).