4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid

C37H54N6O14 — CID 171804430

About 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid

4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid (PubChem CID 171804430) has the molecular formula C37H54N6O14 and a molecular weight of 806.87 g/mol. Its IUPAC name is 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
• PubChem CID: 171804430
• Molecular Formula: C37H54N6O14
• Molecular Weight: 806.87 g/mol
• Exact Mass: 806.37
• IUPAC Name: 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
• SMILES: CC(C)C(=O)CCOCCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C37H54N6O14/c1-20(2)27(44)11-13-56-14-12-28(45)41-25(15-31(48)49)34(52)38-18-30(47)42-26(16-32(50)51)35(53)43-33(21(3)4)36(54)39-17-29(46)40-24-9-7-23(8-10-24)19-57-37(55)22(5)6/h7-10,20-22,25-26,33H,11-19H2,1-6H3,(H,38,52)(H,39,54)(H,40,46)(H,41,45)(H,42,47)(H,43,53)(H,48,49)(H,50,51)
• InChIKey: FLSDEZKSLQNCJT-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 301.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.87
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid (CID 171804430) is 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid is CC(C)C(=O)CCOCCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.

What is the InChIKey of 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid?

The InChIKey is FLSDEZKSLQNCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N6O14/c1-20(2)27(44)11-13-56-14-12-28(45)41-25(15-31(48)49)34(52)38-18-30(47)42-26(16-32(50)51)35(53)43-33(21(3)4)36(54)39-17-29(46)40-24-9-7-23(8-10-24)19-57-37(55)22(5)6/h7-10,20-22,25-26,33H,11-19H2,1-6H3,(H,38,52)(H,39,54)(H,40,46)(H,41,45)(H,42,47)(H,43,53)(H,48,49)(H,50,51).

What are the key properties of 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid?

4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid has a molecular weight of 806.87 g/mol, XLogP of -0.36, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 171804430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).