methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate

C63H73F3N12O15 — CID 166923226

IUPACmethyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)cc4c3)c(-c3cccc(C(F)F)n3)[nH]2)c1
InChIInChI=1S/C63H73F3N12O15/c1-38(2)55(77-52(79)19-23-88-26-28-90-30-31-91-29-27-89-25-22-78-53(80)17-18-54(78)81)60(83)74-49(8-5-20-68-62(67)85)59(82)72-43-13-9-39(10-14-43)37-93-63(86)69-21-24-92-44-33-42-32-40(12-16-46(42)70-35-44)56-57(47-6-4-7-48(73-47)58(65)66)76-51(75-56)36-71-50-34-41(61(84)87-3)11-15-45(50)64/h4,6-7,9-18,32-35,38,49,55,58,71H,5,8,19-31,36-37H2,1-3H3,(H,69,86)(H,72,82)(H,74,83)(H,75,76)(H,77,79)(H3,67,68,85)
InChIKeyDTUUKEVEINZGIR-UHFFFAOYSA-N
MW1295.34 g/mol
LogP5.86
Rot. Bonds38

About methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate

methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate (PubChem CID 166923226) has the molecular formula C63H73F3N12O15 and a molecular weight of 1295.34 g/mol. Its IUPAC name is methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate
PubChem CID166923226
Molecular FormulaC63H73F3N12O15
Molecular Weight1295.34 g/mol
Exact Mass1294.53
IUPAC Namemethyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)cc4c3)c(-c3cccc(C(F)F)n3)[nH]2)c1
InChIInChI=1S/C63H73F3N12O15/c1-38(2)55(77-52(79)19-23-88-26-28-90-30-31-91-29-27-89-25-22-78-53(80)17-18-54(78)81)60(83)74-49(8-5-20-68-62(67)85)59(82)72-43-13-9-39(10-14-43)37-93-63(86)69-21-24-92-44-33-42-32-40(12-16-46(42)70-35-44)56-57(47-6-4-7-48(73-47)58(65)66)76-51(75-56)36-71-50-34-41(61(84)87-3)11-15-45(50)64/h4,6-7,9-18,32-35,38,49,55,58,71H,5,8,19-31,36-37H2,1-3H3,(H,69,86)(H,72,82)(H,74,83)(H,75,76)(H,77,79)(H3,67,68,85)
InChIKeyDTUUKEVEINZGIR-UHFFFAOYSA-N
XLogP5.86
TPSA357.07 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001295.34
LogP ≤ 55.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate (CID 166923226) is methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)cc4c3)c(-c3cccc(C(F)F)n3)[nH]2)c1.
What is the InChIKey of methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate?
The InChIKey is DTUUKEVEINZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73F3N12O15/c1-38(2)55(77-52(79)19-23-88-26-28-90-30-31-91-29-27-89-25-22-78-53(80)17-18-54(78)81)60(83)74-49(8-5-20-68-62(67)85)59(82)72-43-13-9-39(10-14-43)37-93-63(86)69-21-24-92-44-33-42-32-40(12-16-46(42)70-35-44)56-57(47-6-4-7-48(73-47)58(65)66)76-51(75-56)36-71-50-34-41(61(84)87-3)11-15-45(50)64/h4,6-7,9-18,32-35,38,49,55,58,71H,5,8,19-31,36-37H2,1-3H3,(H,69,86)(H,72,82)(H,74,83)(H,75,76)(H,77,79)(H3,67,68,85).
What are the key properties of methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate?
methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate has a molecular weight of 1295.34 g/mol, XLogP of 5.86, 38 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoate is sourced from PubChem (CID 166923226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).