[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

C46H65BF5N13O10 — CID 171471152

IUPAC[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESC[N+](C)(Cc1cn(CCCCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)NCCCOc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)CCN(CC(=O)O)CC2)nn1)C[B-](F)(F)F
InChIInChI=1S/C46H65BF5N13O10/c1-65(2,32-47(50,51)52)30-33-26-63(58-57-33)13-4-3-8-37(45(73)74)62-20-18-60(28-41(68)69)16-14-59(15-17-61(19-21-62)29-42(70)71)27-39(66)54-11-6-22-75-38-9-5-7-35-36(10-12-55-43(35)38)44(72)56-25-40(67)64-31-46(48,49)23-34(64)24-53/h5,7,9-10,12,26,34,37H,3-4,6,8,11,13-23,25,27-32H2,1-2H3,(H,54,66)(H,56,72)(H,68,69)(H,70,71)(H,73,74)/t34-,37?/m0/s1
InChIKeyCFLVUZMWVVZKNL-ZTPFDXHGSA-N
MW1065.91 g/mol
LogP0.88
Rot. Bonds25

About [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (PubChem CID 171471152) has the molecular formula C46H65BF5N13O10 and a molecular weight of 1065.91 g/mol. Its IUPAC name is [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
PubChem CID171471152
Molecular FormulaC46H65BF5N13O10
Molecular Weight1065.91 g/mol
Exact Mass1065.50
IUPAC Name[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESC[N+](C)(Cc1cn(CCCCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)NCCCOc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)CCN(CC(=O)O)CC2)nn1)C[B-](F)(F)F
InChIInChI=1S/C46H65BF5N13O10/c1-65(2,32-47(50,51)52)30-33-26-63(58-57-33)13-4-3-8-37(45(73)74)62-20-18-60(28-41(68)69)16-14-59(15-17-61(19-21-62)29-42(70)71)27-39(66)54-11-6-22-75-38-9-5-7-35-36(10-12-55-43(35)38)44(72)56-25-40(67)64-31-46(48,49)23-34(64)24-53/h5,7,9-10,12,26,34,37H,3-4,6,8,11,13-23,25,27-32H2,1-2H3,(H,54,66)(H,56,72)(H,68,69)(H,70,71)(H,73,74)/t34-,37?/m0/s1
InChIKeyCFLVUZMWVVZKNL-ZTPFDXHGSA-N
XLogP0.88
TPSA279.99 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.91
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The IUPAC name of [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (CID 171471152) is [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.
What is the SMILES notation for [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The canonical SMILES for [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is C[N+](C)(Cc1cn(CCCCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)NCCCOc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)CCN(CC(=O)O)CC2)nn1)C[B-](F)(F)F.
What is the InChIKey of [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The InChIKey is CFLVUZMWVVZKNL-ZTPFDXHGSA-N. The full InChI is InChI=1S/C46H65BF5N13O10/c1-65(2,32-47(50,51)52)30-33-26-63(58-57-33)13-4-3-8-37(45(73)74)62-20-18-60(28-41(68)69)16-14-59(15-17-61(19-21-62)29-42(70)71)27-39(66)54-11-6-22-75-38-9-5-7-35-36(10-12-55-43(35)38)44(72)56-25-40(67)64-31-46(48,49)23-34(64)24-53/h5,7,9-10,12,26,34,37H,3-4,6,8,11,13-23,25,27-32H2,1-2H3,(H,54,66)(H,56,72)(H,68,69)(H,70,71)(H,73,74)/t34-,37?/m0/s1.
What are the key properties of [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
[[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide has a molecular weight of 1065.91 g/mol, XLogP of 0.88, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[5-[4,10-bis(carboxymethyl)-7-[2-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]oxypropylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-carboxypentyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is sourced from PubChem (CID 171471152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).