2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid

C37H49NO9 — CID 142986545

About 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid

2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid (PubChem CID 142986545) has the molecular formula C37H49NO9 and a molecular weight of 651.80 g/mol. Its IUPAC name is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid
• PubChem CID: 142986545
• Molecular Formula: C37H49NO9
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.34
• IUPAC Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid
• SMILES: CC(C)CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCc2ccccc2)C(CC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C37H49NO9/c1-26(2)22-23-47-30-20-17-28(18-21-30)24-33(37(45)46)38-35(42)31(32(36(43)44)25-34(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h7-9,11-13,15,17-18,20-21,26,31-33H,3-6,10,14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-11+/t31?,32?,33-/m0/s1
• InChIKey: DYIKESCCNYBCNE-LENFSVTMSA-N
• XLogP: 6.11
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid?

The IUPAC name of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid (CID 142986545) is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid.

What is the SMILES notation for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid?

The canonical SMILES for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid is CC(C)CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCc2ccccc2)C(CC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid?

The InChIKey is DYIKESCCNYBCNE-LENFSVTMSA-N. The full InChI is InChI=1S/C37H49NO9/c1-26(2)22-23-47-30-20-17-28(18-21-30)24-33(37(45)46)38-35(42)31(32(36(43)44)25-34(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h7-9,11-13,15,17-18,20-21,26,31-33H,3-6,10,14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-11+/t31?,32?,33-/m0/s1.

What are the key properties of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid?

2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid has a molecular weight of 651.80 g/mol, XLogP of 6.11, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 142986545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).