3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid

C26H31N5O6S — CID 163225993

About 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid

3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid (PubChem CID 163225993) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
• PubChem CID: 163225993
• Molecular Formula: C26H31N5O6S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCOc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C26H31N5O6S/c1-26-10-19(24(34)30-12-18-9-16(14-38-18)23(27)28)31(20(26)11-26)22(33)13-29-21(32)6-3-7-37-17-5-2-4-15(8-17)25(35)36/h2,4-5,8-9,14,19-20H,3,6-7,10-13H2,1H3,(H3,27,28)(H,29,32)(H,30,34)(H,35,36)/t19-,20-,26+/m0/s1
• InChIKey: SXYCCNSHBMKWSX-CUVVAGTFSA-N
• XLogP: 1.70
• TPSA: 174.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid?

The IUPAC name of 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid (CID 163225993) is 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid.

What is the SMILES notation for 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid?

The canonical SMILES for 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCOc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid?

The InChIKey is SXYCCNSHBMKWSX-CUVVAGTFSA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-26-10-19(24(34)30-12-18-9-16(14-38-18)23(27)28)31(20(26)11-26)22(33)13-29-21(32)6-3-7-37-17-5-2-4-15(8-17)25(35)36/h2,4-5,8-9,14,19-20H,3,6-7,10-13H2,1H3,(H3,27,28)(H,29,32)(H,30,34)(H,35,36)/t19-,20-,26+/m0/s1.

What are the key properties of 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid?

3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid is sourced from PubChem (CID 163225993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).