2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid

C37H55NO10 — CID 90875719

About 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid

2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 90875719) has the molecular formula C37H55NO10 and a molecular weight of 673.84 g/mol. Its IUPAC name is 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 90875719
• Molecular Formula: C37H55NO10
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.38
• IUPAC Name: 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CC(C)CCOc1ccc(C[C@H](NC(=O)C(C=CCCCCCCC(=O)CCC2CCCCC2)C(O)(CC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C37H55NO10/c1-26(2)22-23-48-30-20-17-28(18-21-30)24-32(35(43)44)38-34(42)31(37(47,36(45)46)25-33(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h11,15,17-18,20-21,26-27,31-32,47H,3-10,12-14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/t31?,32-,37?/m0/s1
• InChIKey: OLWIVOJQCJFCJZ-FVAPQORXSA-N
• XLogP: 5.96
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	5.96
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 90875719) is 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid is CC(C)CCOc1ccc(C[C@H](NC(=O)C(C=CCCCCCCC(=O)CCC2CCCCC2)C(O)(CC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is OLWIVOJQCJFCJZ-FVAPQORXSA-N. The full InChI is InChI=1S/C37H55NO10/c1-26(2)22-23-48-30-20-17-28(18-21-30)24-32(35(43)44)38-34(42)31(37(47,36(45)46)25-33(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h11,15,17-18,20-21,26-27,31-32,47H,3-10,12-14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/t31?,32-,37?/m0/s1.

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

2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 673.84 g/mol, XLogP of 5.96, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 90875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).