2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid

C61H77Cl2N11O8S — CID 171637911

IUPAC2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1cccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCCN(C)CCCNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1OCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C61H77Cl2N11O8S/c1-45-9-7-14-55(59(45)81-39-40-83-61-68-53-12-5-6-13-54(53)74(61)43-57(75)76)82-44-50(64)41-73(65)30-32-78-34-36-80-38-37-79-35-33-77-31-29-70(2)24-8-23-66-60-51-10-3-4-11-52(51)67-56(69-60)42-71-25-27-72(28-26-71)58(46-15-19-48(62)20-16-46)47-17-21-49(63)22-18-47/h3-7,9-22,41,58H,8,23-40,42-44,64-65H2,1-2H3,(H,75,76)(H,66,67,69)/b50-41-
InChIKeyAENYNFGAKABLEH-QKSGADNCSA-N
MW1195.33 g/mol
LogP8.61
Rot. Bonds36

About 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 171637911) has the molecular formula C61H77Cl2N11O8S and a molecular weight of 1195.33 g/mol. Its IUPAC name is 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID171637911
Molecular FormulaC61H77Cl2N11O8S
Molecular Weight1195.33 g/mol
Exact Mass1193.51
IUPAC Name2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1cccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCCN(C)CCCNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1OCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C61H77Cl2N11O8S/c1-45-9-7-14-55(59(45)81-39-40-83-61-68-53-12-5-6-13-54(53)74(61)43-57(75)76)82-44-50(64)41-73(65)30-32-78-34-36-80-38-37-79-35-33-77-31-29-70(2)24-8-23-66-60-51-10-3-4-11-52(51)67-56(69-60)42-71-25-27-72(28-26-71)58(46-15-19-48(62)20-16-46)47-17-21-49(63)22-18-47/h3-7,9-22,41,58H,8,23-40,42-44,64-65H2,1-2H3,(H,75,76)(H,66,67,69)/b50-41-
InChIKeyAENYNFGAKABLEH-QKSGADNCSA-N
XLogP8.61
TPSA213.31 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.33
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol
CID 171637937
[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
CID 171637935
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
CID 15984851
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809781
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397634
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid (CID 171637911) is 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid is Cc1cccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCCN(C)CCCNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1OCCSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is AENYNFGAKABLEH-QKSGADNCSA-N. The full InChI is InChI=1S/C61H77Cl2N11O8S/c1-45-9-7-14-55(59(45)81-39-40-83-61-68-53-12-5-6-13-54(53)74(61)43-57(75)76)82-44-50(64)41-73(65)30-32-78-34-36-80-38-37-79-35-33-77-31-29-70(2)24-8-23-66-60-51-10-3-4-11-52(51)67-56(69-60)42-71-25-27-72(28-26-71)58(46-15-19-48(62)20-16-46)47-17-21-49(63)22-18-47/h3-7,9-22,41,58H,8,23-40,42-44,64-65H2,1-2H3,(H,75,76)(H,66,67,69)/b50-41-.
What are the key properties of 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 1195.33 g/mol, XLogP of 8.61, 36 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 171637911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).