(2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid

C29H31N3O7S — CID 157051998

About (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid

(2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid (PubChem CID 157051998) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid
• PubChem CID: 157051998
• Molecular Formula: C29H31N3O7S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.19
• IUPAC Name: (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C)[C@@H](Cc3ccccc3)C(=O)C[C@@H](CCC(=O)O)C(=O)O)s2)cc1
• InChI: InChI=1S/C29H31N3O7S/c1-32(17-22-12-13-25(40-22)29(38)39-21-10-7-19(8-11-21)27(30)31)23(15-18-5-3-2-4-6-18)24(33)16-20(28(36)37)9-14-26(34)35/h2-8,10-13,20,23H,9,14-17H2,1H3,(H3,30,31)(H,34,35)(H,36,37)/t20-,23+/m1/s1
• InChIKey: AAHVFVGWVIBPES-OFNKIYASSA-N
• XLogP: 3.82
• TPSA: 171.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.82
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 (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid?

The IUPAC name of (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid (CID 157051998) is (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid.

What is the SMILES notation for (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid?

The canonical SMILES for (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C)[C@@H](Cc3ccccc3)C(=O)C[C@@H](CCC(=O)O)C(=O)O)s2)cc1.

What is the InChIKey of (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid?

The InChIKey is AAHVFVGWVIBPES-OFNKIYASSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-32(17-22-12-13-25(40-22)29(38)39-21-10-7-19(8-11-21)27(30)31)23(15-18-5-3-2-4-6-18)24(33)16-20(28(36)37)9-14-26(34)35/h2-8,10-13,20,23H,9,14-17H2,1H3,(H3,30,31)(H,34,35)(H,36,37)/t20-,23+/m1/s1.

What are the key properties of (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid?

(2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid has a molecular weight of 565.65 g/mol, XLogP of 3.82, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-2-oxo-4-phenylbutyl]pentanedioic acid is sourced from PubChem (CID 157051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).