2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid

C29H29N5O6 — CID 57067245

IUPAC2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cc2nccn2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29N5O6/c1-40-25-14-12-24(13-15-25)29(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-18-32(21-28(36)37)27(35)20-26-30-16-19-33(26)34(38)39/h2-16,19,31H,17-18,20-21H2,1H3,(H,36,37)
InChIKeyCJNGFWOEUUNVGB-UHFFFAOYSA-N
MW543.58 g/mol
LogP2.97
Rot. Bonds13

About 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid

2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid (PubChem CID 57067245) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid
PubChem CID57067245
Molecular FormulaC29H29N5O6
Molecular Weight543.58 g/mol
Exact Mass543.21
IUPAC Name2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cc2nccn2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29N5O6/c1-40-25-14-12-24(13-15-25)29(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-18-32(21-28(36)37)27(35)20-26-30-16-19-33(26)34(38)39/h2-16,19,31H,17-18,20-21H2,1H3,(H,36,37)
InChIKeyCJNGFWOEUUNVGB-UHFFFAOYSA-N
XLogP2.97
TPSA139.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-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
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
2,2-bis(4-methoxyphenyl)-2-phenylacetonitrile;2,2,2-tris(4-methoxyphenyl)acetonitrile;1-[tris(4-methoxyphenyl)methyl]pyrazole;N-trityl-N',N'-bis[2-(tritylamino)ethyl]ethane-1,2-diamine
CID 158461232
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 11028908
N-benzyl-1,1-bis(4-methoxyphenyl)-1-phenylmethan(15N)amine
CID 11795851
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-diphenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 15218076
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 51340441
2-[3-(4-methoxyphenoxy)propanoyl-propylamino]acetic acid
CID 61013285
2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 136867199

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid (CID 57067245) is 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid is COc1ccc(C(NCCN(CC(=O)O)C(=O)Cc2nccn2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid?
The InChIKey is CJNGFWOEUUNVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-40-25-14-12-24(13-15-25)29(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-18-32(21-28(36)37)27(35)20-26-30-16-19-33(26)34(38)39/h2-16,19,31H,17-18,20-21H2,1H3,(H,36,37).
What are the key properties of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid?
2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid has a molecular weight of 543.58 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 57067245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).