[4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium

C53H72F3N10O13+ — CID 177252834

About [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium

[4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium (PubChem CID 177252834) has the molecular formula C53H72F3N10O13+ and a molecular weight of 1114.21 g/mol. Its IUPAC name is [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium
• PubChem CID: 177252834
• Molecular Formula: C53H72F3N10O13+
• Molecular Weight: 1114.21 g/mol
• Exact Mass: 1113.52
• IUPAC Name: [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc([N+](C)(C)C)c(C(F)(F)F)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)O
• InChI: InChI=1S/C53H71F3N10O13/c1-35(67)58-19-7-6-12-43(52(74)75)64-51(73)42(11-5-8-20-61-49(71)36-13-16-45(66(2,3)4)41(30-36)53(54,55)56)63-46(68)18-24-76-26-28-78-29-27-77-25-22-60-47(69)34-79-38-14-15-39-40(17-21-59-44(39)31-38)50(72)62-33-48(70)65-23-9-10-37(65)32-57/h13-17,21,30-31,37,42-43H,5-12,18-20,22-29,33-34H2,1-4H3,(H6-,58,60,61,62,63,64,67,68,69,71,72,73,74,75)/p+1/t37-,42-,43-/m0/s1
• InChIKey: ZAKKFJRDTDDWHN-SCBUQILPSA-O
• XLogP: 2.59
• TPSA: 305.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.21
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium?

The IUPAC name of [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium (CID 177252834) is [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium.

What is the SMILES notation for [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium?

The canonical SMILES for [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc([N+](C)(C)C)c(C(F)(F)F)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)O.

What is the InChIKey of [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium?

The InChIKey is ZAKKFJRDTDDWHN-SCBUQILPSA-O. The full InChI is InChI=1S/C53H71F3N10O13/c1-35(67)58-19-7-6-12-43(52(74)75)64-51(73)42(11-5-8-20-61-49(71)36-13-16-45(66(2,3)4)41(30-36)53(54,55)56)63-46(68)18-24-76-26-28-78-29-27-77-25-22-60-47(69)34-79-38-14-15-39-40(17-21-59-44(39)31-38)50(72)62-33-48(70)65-23-9-10-37(65)32-57/h13-17,21,30-31,37,42-43H,5-12,18-20,22-29,33-34H2,1-4H3,(H6-,58,60,61,62,63,64,67,68,69,71,72,73,74,75)/p+1/t37-,42-,43-/m0/s1.

What are the key properties of [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium?

[4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium has a molecular weight of 1114.21 g/mol, XLogP of 2.59, 34 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-6-[[(1S)-5-acetamido-1-carboxypentyl]amino]-5-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]carbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium is sourced from PubChem (CID 177252834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).