N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane

C31H40FN5O4S — CID 169197569

About N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane

N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 169197569) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 169197569
• Molecular Formula: C31H40FN5O4S
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.28
• IUPAC Name: N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.[H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)C2CCC(CC)N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
• InChI: InChI=1S/C29H34FN5O4S.C2H6/c1-3-21-8-13-24(29(38)34-17(2)25-14-19(16-40-25)27(31)32)35(21)26(36)15-33-28(37)18-4-9-22(10-5-18)39-23-11-6-20(30)7-12-23;1-2/h4-7,9-12,16-17,21,24-25H,3,8,13-15H2,1-2H3,(H3,31,32)(H,33,37)(H,34,38);1-2H3/t17-,21?,24?,25?;/m1./s1
• InChIKey: HCFQWXQBNYMZQY-GSHAAABDSA-N
• XLogP: 4.97
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane (CID 169197569) is N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane is CC.[H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)C2CCC(CC)N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1.

What is the InChIKey of N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is HCFQWXQBNYMZQY-GSHAAABDSA-N. The full InChI is InChI=1S/C29H34FN5O4S.C2H6/c1-3-21-8-13-24(29(38)34-17(2)25-14-19(16-40-25)27(31)32)35(21)26(36)15-33-28(37)18-4-9-22(10-5-18)39-23-11-6-20(30)7-12-23;1-2/h4-7,9-12,16-17,21,24-25H,3,8,13-15H2,1-2H3,(H3,31,32)(H,33,37)(H,34,38);1-2H3/t17-,21?,24?,25?;/m1./s1.

What are the key properties of N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane?

N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 597.76 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-5-ethyl-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 169197569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).