8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

C48H80N6O16 — CID 123705406

About 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (PubChem CID 123705406) has the molecular formula C48H80N6O16 and a molecular weight of 997.19 g/mol. Its IUPAC name is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
• PubChem CID: 123705406
• Molecular Formula: C48H80N6O16
• Molecular Weight: 997.19 g/mol
• Exact Mass: 996.56
• IUPAC Name: 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
• SMILES: Cc1cc(O)n(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C2CCC(CNC(=O)CC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)c1O
• InChI: InChI=1S/C48H80N6O16/c1-32-28-40(58)54(45(32)65)21-16-37(55)49-19-6-22-68-24-26-70-27-25-69-23-7-20-50-44(64)35(13-15-41(59)60)52-38(56)14-12-36(46(66)67)53-43(63)34-10-8-33(9-11-34)31-51-39(57)29-47(2,3)17-18-48(4,5)30-42(61)62/h28,33-36,58,65H,6-27,29-31H2,1-5H3,(H,49,55)(H,50,64)(H,51,57)(H,52,56)(H,53,63)(H,59,60)(H,61,62)(H,66,67)
• InChIKey: SWCFYENOJIQUIC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 330.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.19
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (CID 123705406) is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is Cc1cc(O)n(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C2CCC(CNC(=O)CC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)c1O.

What is the InChIKey of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The InChIKey is SWCFYENOJIQUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N6O16/c1-32-28-40(58)54(45(32)65)21-16-37(55)49-19-6-22-68-24-26-70-27-25-69-23-7-20-50-44(64)35(13-15-41(59)60)52-38(56)14-12-36(46(66)67)53-43(63)34-10-8-33(9-11-34)31-51-39(57)29-47(2,3)17-18-48(4,5)30-42(61)62/h28,33-36,58,65H,6-27,29-31H2,1-5H3,(H,49,55)(H,50,64)(H,51,57)(H,52,56)(H,53,63)(H,59,60)(H,61,62)(H,66,67).

What are the key properties of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid has a molecular weight of 997.19 g/mol, XLogP of 2.98, 37 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is sourced from PubChem (CID 123705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).