[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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate

C61H73FN12O13 — CID 166923610

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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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)cc3c2)n1
InChIInChI=1S/C61H73FN12O13/c1-39(2)55(73-52(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-53(76)19-20-54(74)77)59(79)70-50(12-7-22-64-60(63)80)58(78)69-44-16-13-41(14-17-44)38-87-61(81)65-23-26-86-45-35-43-34-42(15-18-47(43)66-36-45)56-57(49-11-6-8-40(3)68-49)72-51(71-56)37-67-48-10-5-4-9-46(48)62/h4-6,8-11,13-20,34-36,39,50,55,67H,7,12,21-33,37-38H2,1-3H3,(H,65,81)(H,69,78)(H,70,79)(H,71,72)(H,73,75)(H3,63,64,80)
InChIKeyPHIVREQBZZNVLB-UHFFFAOYSA-N
MW1201.32 g/mol
LogP5.45
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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate (PubChem CID 166923610) has the molecular formula C61H73FN12O13 and a molecular weight of 1201.32 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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate
PubChem CID166923610
Molecular FormulaC61H73FN12O13
Molecular Weight1201.32 g/mol
Exact Mass1200.54
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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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)cc3c2)n1
InChIInChI=1S/C61H73FN12O13/c1-39(2)55(73-52(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-53(76)19-20-54(74)77)59(79)70-50(12-7-22-64-60(63)80)58(78)69-44-16-13-41(14-17-44)38-87-61(81)65-23-26-86-45-35-43-34-42(15-18-47(43)66-36-45)56-57(49-11-6-8-40(3)68-49)72-51(71-56)37-67-48-10-5-4-9-46(48)62/h4-6,8-11,13-20,34-36,39,50,55,67H,7,12,21-33,37-38H2,1-3H3,(H,65,81)(H,69,78)(H,70,79)(H,71,72)(H,73,75)(H3,63,64,80)
InChIKeyPHIVREQBZZNVLB-UHFFFAOYSA-N
XLogP5.45
TPSA330.77 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.32
LogP ≤ 55.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]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-[[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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate (CID 166923610) 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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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)cc3c2)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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate?
The InChIKey is PHIVREQBZZNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73FN12O13/c1-39(2)55(73-52(75)21-25-82-28-30-84-32-33-85-31-29-83-27-24-74-53(76)19-20-54(74)77)59(79)70-50(12-7-22-64-60(63)80)58(78)69-44-16-13-41(14-17-44)38-87-61(81)65-23-26-86-45-35-43-34-42(15-18-47(43)66-36-45)56-57(49-11-6-8-40(3)68-49)72-51(71-56)37-67-48-10-5-4-9-46(48)62/h4-6,8-11,13-20,34-36,39,50,55,67H,7,12,21-33,37-38H2,1-3H3,(H,65,81)(H,69,78)(H,70,79)(H,71,72)(H,73,75)(H3,63,64,80).
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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate has a molecular weight of 1201.32 g/mol, XLogP of 5.45, 36 rotatable bonds, 8 hydrogen bond donors, and 17 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-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 166923610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).