3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid

C82H108F4N18O17 — CID 167224478

IUPAC3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid
SMILESCN(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)[C@@H]1CCN(C(=O)CN(CC(=O)N2CC[C@@H](N(C)CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)C2)C2CCN(C(=O)CCCCC3(N(C)CC(=O)O)CC(C(=O)O)CCCN(CC(=O)O)C3)C2)C1
InChIInChI=1S/C82H108F4N18O17/c1-95(45-68(105)91-23-6-8-31-120-60-13-15-66-64(33-60)62(17-25-89-66)77(116)93-40-71(108)103-52-81(83,84)36-58(103)38-87)55-19-28-100(42-55)73(110)47-102(57-21-30-99(44-57)70(107)12-4-5-22-80(97(3)49-75(112)113)35-54(79(118)119)11-10-27-98(51-80)50-76(114)115)48-74(111)101-29-20-56(43-101)96(2)46-69(106)92-24-7-9-32-121-61-14-16-67-65(34-61)63(18-26-90-67)78(117)94-41-72(109)104-53-82(85,86)37-59(104)39-88/h13-18,25-26,33-34,54-59H,4-12,19-24,27-32,35-37,40-53H2,1-3H3,(H,91,105)(H,92,106)(H,93,116)(H,94,117)(H,112,113)(H,114,115)(H,118,119)/t54?,55-,56-,57?,58+,59+,80?/m1/s1
InChIKeyITICXVMHVOYLJO-BTUKLFQRSA-N
MW1693.87 g/mol
LogP2.57
Rot. Bonds40

About 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid

3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid (PubChem CID 167224478) has the molecular formula C82H108F4N18O17 and a molecular weight of 1693.87 g/mol. Its IUPAC name is 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid
PubChem CID167224478
Molecular FormulaC82H108F4N18O17
Molecular Weight1693.87 g/mol
Exact Mass1692.81
IUPAC Name3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid
SMILESCN(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)[C@@H]1CCN(C(=O)CN(CC(=O)N2CC[C@@H](N(C)CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)C2)C2CCN(C(=O)CCCCC3(N(C)CC(=O)O)CC(C(=O)O)CCCN(CC(=O)O)C3)C2)C1
InChIInChI=1S/C82H108F4N18O17/c1-95(45-68(105)91-23-6-8-31-120-60-13-15-66-64(33-60)62(17-25-89-66)77(116)93-40-71(108)103-52-81(83,84)36-58(103)38-87)55-19-28-100(42-55)73(110)47-102(57-21-30-99(44-57)70(107)12-4-5-22-80(97(3)49-75(112)113)35-54(79(118)119)11-10-27-98(51-80)50-76(114)115)48-74(111)101-29-20-56(43-101)96(2)46-69(106)92-24-7-9-32-121-61-14-16-67-65(34-61)63(18-26-90-67)78(117)94-41-72(109)104-53-82(85,86)37-59(104)39-88/h13-18,25-26,33-34,54-59H,4-12,19-24,27-32,35-37,40-53H2,1-3H3,(H,91,105)(H,92,106)(H,93,116)(H,94,117)(H,112,113)(H,114,115)(H,118,119)/t54?,55-,56-,57?,58+,59+,80?/m1/s1
InChIKeyITICXVMHVOYLJO-BTUKLFQRSA-N
XLogP2.57
TPSA437.87 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.87
LogP ≤ 52.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid?
The IUPAC name of 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid (CID 167224478) is 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid.
What is the SMILES notation for 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid?
The canonical SMILES for 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid is CN(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)[C@@H]1CCN(C(=O)CN(CC(=O)N2CC[C@@H](N(C)CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)C2)C2CCN(C(=O)CCCCC3(N(C)CC(=O)O)CC(C(=O)O)CCCN(CC(=O)O)C3)C2)C1.
What is the InChIKey of 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid?
The InChIKey is ITICXVMHVOYLJO-BTUKLFQRSA-N. The full InChI is InChI=1S/C82H108F4N18O17/c1-95(45-68(105)91-23-6-8-31-120-60-13-15-66-64(33-60)62(17-25-89-66)77(116)93-40-71(108)103-52-81(83,84)36-58(103)38-87)55-19-28-100(42-55)73(110)47-102(57-21-30-99(44-57)70(107)12-4-5-22-80(97(3)49-75(112)113)35-54(79(118)119)11-10-27-98(51-80)50-76(114)115)48-74(111)101-29-20-56(43-101)96(2)46-69(106)92-24-7-9-32-121-61-14-16-67-65(34-61)63(18-26-90-67)78(117)94-41-72(109)104-53-82(85,86)37-59(104)39-88/h13-18,25-26,33-34,54-59H,4-12,19-24,27-32,35-37,40-53H2,1-3H3,(H,91,105)(H,92,106)(H,93,116)(H,94,117)(H,112,113)(H,114,115)(H,118,119)/t54?,55-,56-,57?,58+,59+,80?/m1/s1.
What are the key properties of 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid?
3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid has a molecular weight of 1693.87 g/mol, XLogP of 2.57, 40 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[bis[2-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-oxopentyl]-1-(carboxymethyl)-3-[carboxymethyl(methyl)amino]azocane-5-carboxylic acid is sourced from PubChem (CID 167224478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).