(2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid

C32H37N3O9 — CID 91380171

About (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid

(2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid (PubChem CID 91380171) has the molecular formula C32H37N3O9 and a molecular weight of 607.66 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid
• PubChem CID: 91380171
• Molecular Formula: C32H37N3O9
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.25
• IUPAC Name: (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CC=CC(=O)OCC)[C@](CC)(C(=O)O)C(CC)C(=O)O)cc2)cc1
• InChI: InChI=1S/C32H37N3O9/c1-5-25(29(38)39)32(6-2,31(41)42)35(18-8-9-26(36)43-7-3)28(37)20(4)19-21-10-12-23(13-11-21)30(40)44-24-16-14-22(15-17-24)27(33)34/h8-17,19,25H,5-7,18H2,1-4H3,(H3,33,34)(H,38,39)(H,41,42)/t25?,32-/m0/s1
• InChIKey: CNIUTWLUVCJNTD-WYYRYWFOSA-N
• XLogP: 3.89
• TPSA: 197.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	3.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid?

The IUPAC name of (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid (CID 91380171) is (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid.

What is the SMILES notation for (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid?

The canonical SMILES for (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CC=CC(=O)OCC)[C@](CC)(C(=O)O)C(CC)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid?

The InChIKey is CNIUTWLUVCJNTD-WYYRYWFOSA-N. The full InChI is InChI=1S/C32H37N3O9/c1-5-25(29(38)39)32(6-2,31(41)42)35(18-8-9-26(36)43-7-3)28(37)20(4)19-21-10-12-23(13-11-21)30(40)44-24-16-14-22(15-17-24)27(33)34/h8-17,19,25H,5-7,18H2,1-4H3,(H3,33,34)(H,38,39)(H,41,42)/t25?,32-/m0/s1.

What are the key properties of (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid?

(2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid has a molecular weight of 607.66 g/mol, XLogP of 3.89, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid is sourced from PubChem (CID 91380171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).