(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C31H34FN5O6S — CID 170164303

About (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170164303) has the molecular formula C31H34FN5O6S and a molecular weight of 623.71 g/mol. Its IUPAC name is (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 170164303
• Molecular Formula: C31H34FN5O6S
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.22
• IUPAC Name: (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@H](C3OCCCO3)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C31H34FN5O6S/c1-18(26-14-21(17-44-26)28(33)34)36-30(40)25-13-20(31-41-11-2-12-42-31)16-37(25)27(38)15-35-29(39)19-3-7-23(8-4-19)43-24-9-5-22(32)6-10-24/h3-10,14,17-18,20,25,31H,2,11-13,15-16H2,1H3,(H3,33,34)(H,35,39)(H,36,40)/t18?,20-,25-/m0/s1
• InChIKey: DYUXPTVPACQLMM-ZGCXKRIGSA-N
• XLogP: 3.55
• TPSA: 156.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 170164303) is (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@H](C3OCCCO3)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.

What is the InChIKey of (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is DYUXPTVPACQLMM-ZGCXKRIGSA-N. The full InChI is InChI=1S/C31H34FN5O6S/c1-18(26-14-21(17-44-26)28(33)34)36-30(40)25-13-20(31-41-11-2-12-42-31)16-37(25)27(38)15-35-29(39)19-3-7-23(8-4-19)43-24-9-5-22(32)6-10-24/h3-10,14,17-18,20,25,31H,2,11-13,15-16H2,1H3,(H3,33,34)(H,35,39)(H,36,40)/t18?,20-,25-/m0/s1.

What are the key properties of (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).