[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate

C61H74FN13O13 — CID 166923653

IUPAC[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCc1ccc(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c3)c(-c3cccc(C)n3)[nH]2)c(F)c1
InChIInChI=1S/C61H74FN13O13/c1-38(2)55(74-51(76)20-24-83-27-29-85-31-32-86-30-28-84-26-23-75-53(77)18-19-54(75)78)59(80)71-48(9-6-21-64-60(63)81)58(79)69-43-14-11-41(12-15-43)37-88-61(82)65-22-25-87-52-36-67-46-17-13-42(34-49(46)70-52)56-57(47-8-5-7-40(4)68-47)73-50(72-56)35-66-45-16-10-39(3)33-44(45)62/h5,7-8,10-19,33-34,36,38,48,55,66H,6,9,20-32,35,37H2,1-4H3,(H,65,82)(H,69,79)(H,71,80)(H,72,73)(H,74,76)(H3,63,64,81)/t48-,55?/m0/s1
InChIKeyUBPGHDDUOQVIPG-MCDDCRPCSA-N
MW1216.34 g/mol
LogP5.15
Rot. Bonds36

About [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate

[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate (PubChem CID 166923653) has the molecular formula C61H74FN13O13 and a molecular weight of 1216.34 g/mol. Its IUPAC name is [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
PubChem CID166923653
Molecular FormulaC61H74FN13O13
Molecular Weight1216.34 g/mol
Exact Mass1215.55
IUPAC Name[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCc1ccc(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c3)c(-c3cccc(C)n3)[nH]2)c(F)c1
InChIInChI=1S/C61H74FN13O13/c1-38(2)55(74-51(76)20-24-83-27-29-85-31-32-86-30-28-84-26-23-75-53(77)18-19-54(75)78)59(80)71-48(9-6-21-64-60(63)81)58(79)69-43-14-11-41(12-15-43)37-88-61(82)65-22-25-87-52-36-67-46-17-13-42(34-49(46)70-52)56-57(47-8-5-7-40(4)68-47)73-50(72-56)35-66-45-16-10-39(3)33-44(45)62/h5,7-8,10-19,33-34,36,38,48,55,66H,6,9,20-32,35,37H2,1-4H3,(H,65,82)(H,69,79)(H,71,80)(H,72,73)(H,74,76)(H3,63,64,81)/t48-,55?/m0/s1
InChIKeyUBPGHDDUOQVIPG-MCDDCRPCSA-N
XLogP5.15
TPSA343.66 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.34
LogP ≤ 55.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The IUPAC name of [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate (CID 166923653) is [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate.
What is the SMILES notation for [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The canonical SMILES for [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate is Cc1ccc(NCc2nc(-c3ccc4ncc(OCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c3)c(-c3cccc(C)n3)[nH]2)c(F)c1.
What is the InChIKey of [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The InChIKey is UBPGHDDUOQVIPG-MCDDCRPCSA-N. The full InChI is InChI=1S/C61H74FN13O13/c1-38(2)55(74-51(76)20-24-83-27-29-85-31-32-86-30-28-84-26-23-75-53(77)18-19-54(75)78)59(80)71-48(9-6-21-64-60(63)81)58(79)69-43-14-11-41(12-15-43)37-88-61(82)65-22-25-87-52-36-67-46-17-13-42(34-49(46)70-52)56-57(47-8-5-7-40(4)68-47)73-50(72-56)35-66-45-16-10-39(3)33-44(45)62/h5,7-8,10-19,33-34,36,38,48,55,66H,6,9,20-32,35,37H2,1-4H3,(H,65,82)(H,69,79)(H,71,80)(H,72,73)(H,74,76)(H3,63,64,81)/t48-,55?/m0/s1.
What are the key properties of [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
[4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate has a molecular weight of 1216.34 g/mol, XLogP of 5.15, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-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]methyl N-[2-[7-[2-[(2-fluoro-4-methylanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 166923653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).