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

C48H83N7O15 — CID 139326062

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

8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid (PubChem CID 139326062) has the molecular formula C48H83N7O15 and a molecular weight of 998.23 g/mol. Its IUPAC name is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid
• PubChem CID: 139326062
• Molecular Formula: C48H83N7O15
• Molecular Weight: 998.23 g/mol
• Exact Mass: 997.59
• IUPAC Name: 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid
• SMILES: CNC1CC(=O)N(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C2CCC(CNCCC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)C1=O
• InChI: InChI=1S/C48H83N7O15/c1-47(2,17-18-48(3,4)31-42(61)62)19-22-50-32-33-8-10-34(11-9-33)43(63)54-36(46(66)67)12-14-39(57)53-35(13-15-41(59)60)44(64)52-21-7-25-69-27-29-70-28-26-68-24-6-20-51-38(56)16-23-55-40(58)30-37(49-5)45(55)65/h33-37,49-50H,6-32H2,1-5H3,(H,51,56)(H,52,64)(H,53,57)(H,54,63)(H,59,60)(H,61,62)(H,66,67)
• InChIKey: PYYRSPVJCNTCEP-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 317.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.23
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid?

The IUPAC name of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid (CID 139326062) is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid.

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

The canonical SMILES for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid is CNC1CC(=O)N(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C2CCC(CNCCC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)C1=O.

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

The InChIKey is PYYRSPVJCNTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83N7O15/c1-47(2,17-18-48(3,4)31-42(61)62)19-22-50-32-33-8-10-34(11-9-33)43(63)54-36(46(66)67)12-14-39(57)53-35(13-15-41(59)60)44(64)52-21-7-25-69-27-29-70-28-26-68-24-6-20-51-38(56)16-23-55-40(58)30-37(49-5)45(55)65/h33-37,49-50H,6-32H2,1-5H3,(H,51,56)(H,52,64)(H,53,57)(H,54,63)(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-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid?

8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid has a molecular weight of 998.23 g/mol, XLogP of 1.58, 39 rotatable bonds, 9 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-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyloctanoic acid is sourced from PubChem (CID 139326062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).