(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

C28H27F2N5O5S2 — CID 170166699

About (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 170166699) has the molecular formula C28H27F2N5O5S2 and a molecular weight of 615.68 g/mol. Its IUPAC name is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170166699
• Molecular Formula: C28H27F2N5O5S2
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.14
• IUPAC Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@](F)(CF)CN2C(=O)CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2-3)c1
• InChI: InChI=1S/C28H27F2N5O5S2/c1-15(21-8-17(12-41-21)25(31)32)34-27(38)20-10-28(30,13-29)14-35(20)24(36)11-33-26(37)16-6-7-19-18-4-2-3-5-22(18)42(39,40)23(19)9-16/h2-9,12,15,20H,10-11,13-14H2,1H3,(H3,31,32)(H,33,37)(H,34,38)/t15?,20-,28-/m0/s1
• InChIKey: PPHLBESGZSEGEU-VCNYIHQQSA-N
• XLogP: 2.73
• TPSA: 162.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	2.73
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-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (CID 170166699) is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@](F)(CF)CN2C(=O)CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2-3)c1.

What is the InChIKey of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is PPHLBESGZSEGEU-VCNYIHQQSA-N. The full InChI is InChI=1S/C28H27F2N5O5S2/c1-15(21-8-17(12-41-21)25(31)32)34-27(38)20-10-28(30,13-29)14-35(20)24(36)11-33-26(37)16-6-7-19-18-4-2-3-5-22(18)42(39,40)23(19)9-16/h2-9,12,15,20H,10-11,13-14H2,1H3,(H3,31,32)(H,33,37)(H,34,38)/t15?,20-,28-/m0/s1.

What are the key properties of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 615.68 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170166699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).