2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

C37H55NO9 — CID 154558646

About 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (PubChem CID 154558646) has the molecular formula C37H55NO9 and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• PubChem CID: 154558646
• Molecular Formula: C37H55NO9
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.39
• IUPAC Name: 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OC2CCCCC2)cc1)C(=O)O)C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H55NO9/c1-2-3-4-7-11-16-28(39)17-12-8-5-6-9-15-20-31(32(36(43)44)26-34(40)41)35(42)38-33(37(45)46)25-27-21-23-30(24-22-27)47-29-18-13-10-14-19-29/h15,20-24,29,31-33H,2-14,16-19,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32?,33-/m0/s1
• InChIKey: GTZIAXKSNONSLW-PEJYESQPSA-N
• XLogP: 7.13
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	7.13
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-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The IUPAC name of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (CID 154558646) is 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

What is the SMILES notation for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The canonical SMILES for 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OC2CCCCC2)cc1)C(=O)O)C(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The InChIKey is GTZIAXKSNONSLW-PEJYESQPSA-N. The full InChI is InChI=1S/C37H55NO9/c1-2-3-4-7-11-16-28(39)17-12-8-5-6-9-15-20-31(32(36(43)44)26-34(40)41)35(42)38-33(37(45)46)25-27-21-23-30(24-22-27)47-29-18-13-10-14-19-29/h15,20-24,29,31-33H,2-14,16-19,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32?,33-/m0/s1.

What are the key properties of 2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid has a molecular weight of 657.84 g/mol, XLogP of 7.13, 25 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-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 154558646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).