(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

C29H30FN5O4S2 — CID 169198742

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 169198742) has the molecular formula C29H30FN5O4S2 and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169198742
• Molecular Formula: C29H30FN5O4S2
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.17
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc3c(c2)sc2ccccc23)c1
• InChI: InChI=1S/C29H30FN5O4S2/c1-16(23-10-18(13-40-23)26(31)32)34-28(38)21-11-29(30,15-39-2)14-35(21)25(36)12-33-27(37)17-7-8-20-19-5-3-4-6-22(19)41-24(20)9-17/h3-10,13,16,21H,11-12,14-15H2,1-2H3,(H3,31,32)(H,33,37)(H,34,38)/t16-,21+,29-/m1/s1
• InChIKey: QZIFWNYMYDDVEJ-VODUFSKNSA-N
• XLogP: 3.96
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
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)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 169198742) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc3c(c2)sc2ccccc23)c1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The InChIKey is QZIFWNYMYDDVEJ-VODUFSKNSA-N. The full InChI is InChI=1S/C29H30FN5O4S2/c1-16(23-10-18(13-40-23)26(31)32)34-28(38)21-11-29(30,15-39-2)14-35(21)25(36)12-33-27(37)17-7-8-20-19-5-3-4-6-22(19)41-24(20)9-17/h3-10,13,16,21H,11-12,14-15H2,1-2H3,(H3,31,32)(H,33,37)(H,34,38)/t16-,21+,29-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169198742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).