(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid

C40H41FN6O14S2 — CID 158669528

About (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid (PubChem CID 158669528) has the molecular formula C40H41FN6O14S2 and a molecular weight of 912.93 g/mol. Its IUPAC name is (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
• PubChem CID: 158669528
• Molecular Formula: C40H41FN6O14S2
• Molecular Weight: 912.93 g/mol
• Exact Mass: 912.21
• IUPAC Name: (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)s2)cc1
• InChI: InChI=1S/C20H20FN3O7S.C20H21N3O7S/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21;1-10(18(26)23-14(19(27)28)9-16(24)25)8-13-6-7-15(31-13)20(29)30-12-4-2-11(3-5-12)17(21)22/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29);2-7,10,14H,8-9H2,1H3,(H3,21,22)(H,23,26)(H,24,25)(H,27,28)/t9?,13-;10?,14-/m11/s1
• InChIKey: IDTVSLTXRDISKY-YEZHPOGQSA-N
• XLogP: 3.09
• TPSA: 359.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.93
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid (CID 158669528) is (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)s2)cc1.

What is the InChIKey of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The InChIKey is IDTVSLTXRDISKY-YEZHPOGQSA-N. The full InChI is InChI=1S/C20H20FN3O7S.C20H21N3O7S/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21;1-10(18(26)23-14(19(27)28)9-16(24)25)8-13-6-7-15(31-13)20(29)30-12-4-2-11(3-5-12)17(21)22/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29);2-7,10,14H,8-9H2,1H3,(H3,21,22)(H,23,26)(H,24,25)(H,27,28)/t9?,13-;10?,14-/m11/s1.

What are the key properties of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid has a molecular weight of 912.93 g/mol, XLogP of 3.09, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 158669528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).