(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid

C25H28FN3O7S — CID 159853910

About (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid

(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid (PubChem CID 159853910) has the molecular formula C25H28FN3O7S and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
• PubChem CID: 159853910
• Molecular Formula: C25H28FN3O7S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.16
• IUPAC Name: (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C)C3(C(=O)C[C@@H](CC(=O)O)C(=O)O)CCCC3)s2)c(F)c1
• InChI: InChI=1S/C25H28FN3O7S/c1-29(25(8-2-3-9-25)20(30)11-15(23(33)34)12-21(31)32)13-16-5-7-19(37-16)24(35)36-18-6-4-14(22(27)28)10-17(18)26/h4-7,10,15H,2-3,8-9,11-13H2,1H3,(H3,27,28)(H,31,32)(H,33,34)/t15-/m0/s1
• InChIKey: ZASVQJYAFPWYQP-HNNXBMFYSA-N
• XLogP: 3.27
• TPSA: 171.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid?

The IUPAC name of (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid (CID 159853910) is (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid.

What is the SMILES notation for (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid?

The canonical SMILES for (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C)C3(C(=O)C[C@@H](CC(=O)O)C(=O)O)CCCC3)s2)c(F)c1.

What is the InChIKey of (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid?

The InChIKey is ZASVQJYAFPWYQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28FN3O7S/c1-29(25(8-2-3-9-25)20(30)11-15(23(33)34)12-21(31)32)13-16-5-7-19(37-16)24(35)36-18-6-4-14(22(27)28)10-17(18)26/h4-7,10,15H,2-3,8-9,11-13H2,1H3,(H3,27,28)(H,31,32)(H,33,34)/t15-/m0/s1.

What are the key properties of (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid?

(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid has a molecular weight of 533.58 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 159853910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).