methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate

C42H41N3O5 — CID 123580226

IUPACmethyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccccc4CC(N)=O)cc3CC(=O)N(C)C)cc2CC(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C42H41N3O5/c1-27-20-30(14-17-35(27)42(49)50-4)37-18-16-32(21-33(37)24-40(47)44-26-28-10-6-5-7-11-28)38-19-15-31(22-34(38)25-41(48)45(2)3)36-13-9-8-12-29(36)23-39(43)46/h5-22H,23-26H2,1-4H3,(H2,43,46)(H,44,47)
InChIKeyPCFBOMHFIOLTFL-UHFFFAOYSA-N
MW667.81 g/mol
LogP6.30
Rot. Bonds12

About methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate

methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate (PubChem CID 123580226) has the molecular formula C42H41N3O5 and a molecular weight of 667.81 g/mol. Its IUPAC name is methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate
PubChem CID123580226
Molecular FormulaC42H41N3O5
Molecular Weight667.81 g/mol
Exact Mass667.30
IUPAC Namemethyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccccc4CC(N)=O)cc3CC(=O)N(C)C)cc2CC(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C42H41N3O5/c1-27-20-30(14-17-35(27)42(49)50-4)37-18-16-32(21-33(37)24-40(47)44-26-28-10-6-5-7-11-28)38-19-15-31(22-34(38)25-41(48)45(2)3)36-13-9-8-12-29(36)23-39(43)46/h5-22H,23-26H2,1-4H3,(H2,43,46)(H,44,47)
InChIKeyPCFBOMHFIOLTFL-UHFFFAOYSA-N
XLogP6.30
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate 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

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
CID 4472628
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
2-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
CID 44416831
4-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
CID 44416849
4-[4-(3-Adamantan-1-yl-ureido)-piperidine-1-carbonyl]-benzoic acid methyl ester
CID 44416904
2-[(5R,14R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]benzonitrile
CID 44441743
Methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
CID 44573578
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
Methyl 4-[2-[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenyl]ethyl]benzoate
CID 145974644
Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate (CID 123580226) is methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccccc4CC(N)=O)cc3CC(=O)N(C)C)cc2CC(=O)NCc2ccccc2)cc1C.
What is the InChIKey of methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate?
The InChIKey is PCFBOMHFIOLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O5/c1-27-20-30(14-17-35(27)42(49)50-4)37-18-16-32(21-33(37)24-40(47)44-26-28-10-6-5-7-11-28)38-19-15-31(22-34(38)25-41(48)45(2)3)36-13-9-8-12-29(36)23-39(43)46/h5-22H,23-26H2,1-4H3,(H2,43,46)(H,44,47).
What are the key properties of methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate?
methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate has a molecular weight of 667.81 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[2-(2-amino-2-oxoethyl)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-[2-(benzylamino)-2-oxoethyl]phenyl]-2-methylbenzoate is sourced from PubChem (CID 123580226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).