3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid

C55H61F2N13O16 — CID 177034133

IUPAC3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(OCCCN4CCN(C(=O)CN(Cc5nccn5CC(=O)NCCC(C(=O)O)C(=O)O)Cc5nccn5CC(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C55H61F2N13O16/c56-55(57)24-35(25-58)70(32-55)47(73)26-63-49(75)37-8-10-59-41-7-4-34(22-39(37)41)33-2-5-36(6-3-33)86-21-1-14-65-17-19-67(20-18-65)48(74)31-66(27-43-60-12-15-68(43)29-45(71)62-11-9-38(50(76)77)51(78)79)28-44-61-13-16-69(44)30-46(72)64-42(54(84)85)23-40(52(80)81)53(82)83/h2-8,10,12-13,15-16,22,35,38,40,42H,1,9,11,14,17-21,23-24,26-32H2,(H,62,71)(H,63,75)(H,64,72)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyBIUSPCLRVJAQCZ-UHFFFAOYSA-N
MW1198.16 g/mol
LogP0.44
Rot. Bonds30

About 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid

3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid (PubChem CID 177034133) has the molecular formula C55H61F2N13O16 and a molecular weight of 1198.16 g/mol. Its IUPAC name is 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid
PubChem CID177034133
Molecular FormulaC55H61F2N13O16
Molecular Weight1198.16 g/mol
Exact Mass1197.43
IUPAC Name3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(OCCCN4CCN(C(=O)CN(Cc5nccn5CC(=O)NCCC(C(=O)O)C(=O)O)Cc5nccn5CC(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C55H61F2N13O16/c56-55(57)24-35(25-58)70(32-55)47(73)26-63-49(75)37-8-10-59-41-7-4-34(22-39(37)41)33-2-5-36(6-3-33)86-21-1-14-65-17-19-67(20-18-65)48(74)31-66(27-43-60-12-15-68(43)29-45(71)62-11-9-38(50(76)77)51(78)79)28-44-61-13-16-69(44)30-46(72)64-42(54(84)85)23-40(52(80)81)53(82)83/h2-8,10,12-13,15-16,22,35,38,40,42H,1,9,11,14,17-21,23-24,26-32H2,(H,62,71)(H,63,75)(H,64,72)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyBIUSPCLRVJAQCZ-UHFFFAOYSA-N
XLogP0.44
TPSA402.45 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.16
LogP ≤ 50.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid?
The IUPAC name of 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid (CID 177034133) is 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid?
The canonical SMILES for 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(OCCCN4CCN(C(=O)CN(Cc5nccn5CC(=O)NCCC(C(=O)O)C(=O)O)Cc5nccn5CC(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O)CC4)cc3)cc12.
What is the InChIKey of 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid?
The InChIKey is BIUSPCLRVJAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61F2N13O16/c56-55(57)24-35(25-58)70(32-55)47(73)26-63-49(75)37-8-10-59-41-7-4-34(22-39(37)41)33-2-5-36(6-3-33)86-21-1-14-65-17-19-67(20-18-65)48(74)31-66(27-43-60-12-15-68(43)29-45(71)62-11-9-38(50(76)77)51(78)79)28-44-61-13-16-69(44)30-46(72)64-42(54(84)85)23-40(52(80)81)53(82)83/h2-8,10,12-13,15-16,22,35,38,40,42H,1,9,11,14,17-21,23-24,26-32H2,(H,62,71)(H,63,75)(H,64,72)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85).
What are the key properties of 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid?
3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid has a molecular weight of 1198.16 g/mol, XLogP of 0.44, 30 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[[[2-[4-[3-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-[[1-[2-(3,3-dicarboxypropylamino)-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 177034133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).