[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

C60H71FN10O12 — CID 166923581

IUPAC[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C60H71FN10O12/c1-39(2)55(70-52(72)21-25-78-27-29-80-31-32-81-30-28-79-26-23-71-53(73)19-20-54(71)74)59(76)66-41(4)58(75)67-46-16-13-42(14-17-46)38-83-60(77)62-22-5-6-24-82-48-34-44-33-43(15-18-49(44)64-36-48)56-57(50-12-7-9-40(3)65-50)69-51(68-56)37-63-47-11-8-10-45(61)35-47/h7-20,33-36,39,41,55,63H,5-6,21-32,37-38H2,1-4H3,(H,62,77)(H,66,76)(H,67,75)(H,68,69)(H,70,72)/t41-,55-/m0/s1
InChIKeyMQHRGTLXIIVFJL-QPFXFHNASA-N
MW1143.28 g/mol
LogP6.80
Rot. Bonds34

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (PubChem CID 166923581) has the molecular formula C60H71FN10O12 and a molecular weight of 1143.28 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
PubChem CID166923581
Molecular FormulaC60H71FN10O12
Molecular Weight1143.28 g/mol
Exact Mass1142.52
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C60H71FN10O12/c1-39(2)55(70-52(72)21-25-78-27-29-80-31-32-81-30-28-79-26-23-71-53(73)19-20-54(71)74)59(76)66-41(4)58(75)67-46-16-13-42(14-17-46)38-83-60(77)62-22-5-6-24-82-48-34-44-33-43(15-18-49(44)64-36-48)56-57(50-12-7-9-40(3)65-50)69-51(68-56)37-63-47-11-8-10-45(61)35-47/h7-20,33-36,39,41,55,63H,5-6,21-32,37-38H2,1-4H3,(H,62,77)(H,66,76)(H,67,75)(H,68,69)(H,70,72)/t41-,55-/m0/s1
InChIKeyMQHRGTLXIIVFJL-QPFXFHNASA-N
XLogP6.80
TPSA275.65 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.28
LogP ≤ 56.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (CID 166923581) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The InChIKey is MQHRGTLXIIVFJL-QPFXFHNASA-N. The full InChI is InChI=1S/C60H71FN10O12/c1-39(2)55(70-52(72)21-25-78-27-29-80-31-32-81-30-28-79-26-23-71-53(73)19-20-54(71)74)59(76)66-41(4)58(75)67-46-16-13-42(14-17-46)38-83-60(77)62-22-5-6-24-82-48-34-44-33-43(15-18-49(44)64-36-48)56-57(50-12-7-9-40(3)65-50)69-51(68-56)37-63-47-11-8-10-45(61)35-47/h7-20,33-36,39,41,55,63H,5-6,21-32,37-38H2,1-4H3,(H,62,77)(H,66,76)(H,67,75)(H,68,69)(H,70,72)/t41-,55-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate has a molecular weight of 1143.28 g/mol, XLogP of 6.80, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is sourced from PubChem (CID 166923581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).