(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid

C24H29N3O7S — CID 157354758

About (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid

(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid (PubChem CID 157354758) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid
• PubChem CID: 157354758
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C)[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)O)C(C)C)s2)cc1
• InChI: InChI=1S/C24H29N3O7S/c1-13(2)21(18(28)10-15(23(31)32)11-20(29)30)27(3)12-17-8-9-19(35-17)24(33)34-16-6-4-14(5-7-16)22(25)26/h4-9,13,15,21H,10-12H2,1-3H3,(H3,25,26)(H,29,30)(H,31,32)/t15-,21-/m0/s1
• InChIKey: BHYJNXAGYGYGNB-BTYIYWSLSA-N
• XLogP: 2.84
• TPSA: 171.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	2.84
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-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid?

The IUPAC name of (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid (CID 157354758) is (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid.

What is the SMILES notation for (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid?

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

What is the InChIKey of (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid?

The InChIKey is BHYJNXAGYGYGNB-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-13(2)21(18(28)10-15(23(31)32)11-20(29)30)27(3)12-17-8-9-19(35-17)24(33)34-16-6-4-14(5-7-16)22(25)26/h4-9,13,15,21H,10-12H2,1-3H3,(H3,25,26)(H,29,30)(H,31,32)/t15-,21-/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid?

(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid has a molecular weight of 503.58 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid is sourced from PubChem (CID 157354758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).