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

C60H72FN13O13 — CID 166923221

IUPAC[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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)nc3c2)n1
InChIInChI=1S/C60H72FN13O13/c1-38(2)54(73-50(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-52(76)19-20-53(74)77)58(79)70-47(12-7-22-63-59(62)80)57(78)68-42-16-13-40(14-17-42)37-87-60(81)64-23-26-86-51-36-66-45-18-15-41(34-48(45)69-51)55-56(46-11-6-8-39(3)67-46)72-49(71-55)35-65-44-10-5-4-9-43(44)61/h4-6,8-11,13-20,34,36,38,47,54,65H,7,12,21-33,35,37H2,1-3H3,(H,64,81)(H,68,78)(H,70,79)(H,71,72)(H,73,75)(H3,62,63,80)
InChIKeyAQQAZDZMMVUPSF-UHFFFAOYSA-N
MW1202.31 g/mol
LogP4.84
Rot. Bonds36

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

[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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate (PubChem CID 166923221) has the molecular formula C60H72FN13O13 and a molecular weight of 1202.31 g/mol. Its IUPAC name is [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Name[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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
PubChem CID166923221
Molecular FormulaC60H72FN13O13
Molecular Weight1202.31 g/mol
Exact Mass1201.54
IUPAC Name[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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)nc3c2)n1
InChIInChI=1S/C60H72FN13O13/c1-38(2)54(73-50(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-52(76)19-20-53(74)77)58(79)70-47(12-7-22-63-59(62)80)57(78)68-42-16-13-40(14-17-42)37-87-60(81)64-23-26-86-51-36-66-45-18-15-41(34-48(45)69-51)55-56(46-11-6-8-39(3)67-46)72-49(71-55)35-65-44-10-5-4-9-43(44)61/h4-6,8-11,13-20,34,36,38,47,54,65H,7,12,21-33,35,37H2,1-3H3,(H,64,81)(H,68,78)(H,70,79)(H,71,72)(H,73,75)(H3,62,63,80)
InChIKeyAQQAZDZMMVUPSF-UHFFFAOYSA-N
XLogP4.84
TPSA343.66 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.31
LogP ≤ 54.84
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'}

Analyze [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The IUPAC name of [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate (CID 166923221) is [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate.
What is the SMILES notation for [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The canonical SMILES for [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)nc3c2)n1.
What is the InChIKey of [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
The InChIKey is AQQAZDZMMVUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72FN13O13/c1-38(2)54(73-50(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-52(76)19-20-53(74)77)58(79)70-47(12-7-22-63-59(62)80)57(78)68-42-16-13-40(14-17-42)37-87-60(81)64-23-26-86-51-36-66-45-18-15-41(34-48(45)69-51)55-56(46-11-6-8-39(3)67-46)72-49(71-55)35-65-44-10-5-4-9-43(44)61/h4-6,8-11,13-20,34,36,38,47,54,65H,7,12,21-33,35,37H2,1-3H3,(H,64,81)(H,68,78)(H,70,79)(H,71,72)(H,73,75)(H3,62,63,80).
What are the key properties of [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate?
[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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate has a molecular weight of 1202.31 g/mol, XLogP of 4.84, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl N-[2-[7-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 166923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).