(2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C45H79N3O9 — CID 71440730

About (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 71440730) has the molecular formula C45H79N3O9 and a molecular weight of 806.14 g/mol. Its IUPAC name is (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 71440730
• Molecular Formula: C45H79N3O9
• Molecular Weight: 806.14 g/mol
• Exact Mass: 805.58
• IUPAC Name: (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H79N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-42(50)55-35-39(57-44(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-56-43(51)32-31-41(49)48-40(45(53)54)33-38-34-46-37-47-38/h34,37,39-40H,3-33,35-36H2,1-2H3,(H,46,47)(H,48,49)(H,53,54)/t39?,40-/m0/s1
• InChIKey: YQIXFNRFKFPLBR-YFCYKHDGSA-N
• XLogP: 10.26
• TPSA: 173.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.14
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 71440730) is (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is YQIXFNRFKFPLBR-YFCYKHDGSA-N. The full InChI is InChI=1S/C45H79N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-42(50)55-35-39(57-44(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-56-43(51)32-31-41(49)48-40(45(53)54)33-38-34-46-37-47-38/h34,37,39-40H,3-33,35-36H2,1-2H3,(H,46,47)(H,48,49)(H,53,54)/t39?,40-/m0/s1.

What are the key properties of (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 806.14 g/mol, XLogP of 10.26, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 71440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).