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

C30H48N6O5S — CID 173335080

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

(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 173335080) has the molecular formula C30H48N6O5S and a molecular weight of 604.82 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 173335080
• Molecular Formula: C30H48N6O5S
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.34
• IUPAC Name: (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\NC(=O)CCCCCCC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C30H48N6O5S/c1-3-4-5-6-10-15-27(37)33-30(31)35-19-16-24(17-20-35)22-32-28(38)26-14-11-18-36(26)29(39)25(34-42(2,40)41)21-23-12-8-7-9-13-23/h7-9,12-13,24-26,34H,3-6,10-11,14-22H2,1-2H3,(H,32,38)(H2,31,33,37)/t25-,26+/m1/s1
• InChIKey: IVYPSYKEGSRQCY-FTJBHMTQSA-N
• XLogP: 2.38
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 173335080) is (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is [H]/N=C(\NC(=O)CCCCCCC)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-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IVYPSYKEGSRQCY-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H48N6O5S/c1-3-4-5-6-10-15-27(37)33-30(31)35-19-16-24(17-20-35)22-32-28(38)26-14-11-18-36(26)29(39)25(34-42(2,40)41)21-23-12-8-7-9-13-23/h7-9,12-13,24-26,34H,3-6,10-11,14-22H2,1-2H3,(H,32,38)(H2,31,33,37)/t25-,26+/m1/s1.

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

(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 604.82 g/mol, XLogP of 2.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173335080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).