(2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide

C26H35ClN6O3S — CID 59765393

About (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide (PubChem CID 59765393) has the molecular formula C26H35ClN6O3S and a molecular weight of 547.13 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide
• PubChem CID: 59765393
• Molecular Formula: C26H35ClN6O3S
• Molecular Weight: 547.13 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)C(N)CC2CCCNC2)s1
• InChI: InChI=1S/C26H35ClN6O3S/c27-18-5-3-16(4-6-18)15-36-19-11-22(25(34)32-13-20-7-8-23(37-20)24(29)30)33(14-19)26(35)21(28)10-17-2-1-9-31-12-17/h3-8,17,19,21-22,31H,1-2,9-15,28H2,(H3,29,30)(H,32,34)/t17?,19-,21?,22+/m1/s1
• InChIKey: STDSNFOBWFBXGS-LBDKCUJNSA-N
• XLogP: 2.21
• TPSA: 146.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.13
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide (CID 59765393) is (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)C(N)CC2CCCNC2)s1.

What is the InChIKey of (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?

The InChIKey is STDSNFOBWFBXGS-LBDKCUJNSA-N. The full InChI is InChI=1S/C26H35ClN6O3S/c27-18-5-3-16(4-6-18)15-36-19-11-22(25(34)32-13-20-7-8-23(37-20)24(29)30)33(14-19)26(35)21(28)10-17-2-1-9-31-12-17/h3-8,17,19,21-22,31H,1-2,9-15,28H2,(H3,29,30)(H,32,34)/t17?,19-,21?,22+/m1/s1.

What are the key properties of (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?

(2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide has a molecular weight of 547.13 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-amino-3-piperidin-3-ylpropanoyl)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).