2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

C36H41N7O6 — CID 136674942

IUPAC2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NCC(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H41N7O6/c1-24(2)20-37-35-40-33-32(34(47)41-35)38-23-43(33)21-30(44)42(22-31(45)46)19-18-39-36(25-8-6-5-7-9-25,26-10-14-28(48-3)15-11-26)27-12-16-29(49-4)17-13-27/h5-17,23-24,39H,18-22H2,1-4H3,(H,45,46)(H2,37,40,41,47)
InChIKeyBJGLBSHULPWKIG-UHFFFAOYSA-N
MW667.77 g/mol
LogP3.70
Rot. Bonds16

About 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 136674942) has the molecular formula C36H41N7O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
PubChem CID136674942
Molecular FormulaC36H41N7O6
Molecular Weight667.77 g/mol
Exact Mass667.31
IUPAC Name2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NCC(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H41N7O6/c1-24(2)20-37-35-40-33-32(34(47)41-35)38-23-43(33)21-30(44)42(22-31(45)46)19-18-39-36(25-8-6-5-7-9-25,26-10-14-28(48-3)15-11-26)27-12-16-29(49-4)17-13-27/h5-17,23-24,39H,18-22H2,1-4H3,(H,45,46)(H2,37,40,41,47)
InChIKeyBJGLBSHULPWKIG-UHFFFAOYSA-N
XLogP3.70
TPSA163.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]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

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
CID 10940516
(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136792098
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 135977659
2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136642502
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
CID 143450863
N-[2-(methylamino)ethyl]-2-[2-(methylamino)-6-oxo-1H-purin-9-yl]-N-(2-oxopropyl)acetamide
CID 160551084
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid
CID 57067245
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135496780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (CID 136674942) is 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is COc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NCC(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is BJGLBSHULPWKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-24(2)20-37-35-40-33-32(34(47)41-35)38-23-43(33)21-30(44)42(22-31(45)46)19-18-39-36(25-8-6-5-7-9-25,26-10-14-28(48-3)15-11-26)27-12-16-29(49-4)17-13-27/h5-17,23-24,39H,18-22H2,1-4H3,(H,45,46)(H2,37,40,41,47).
What are the key properties of 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 667.77 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 136674942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).