acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid

C34H36N4O8 — CID 70282411

IUPACacetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C32H32N4O6.C2H4O2/c1-40-27-16-25(26(17-28(27)41-2)42-19-21-9-6-10-23(15-21)32(38)39)29(31(37)35-18-20-7-4-3-5-8-20)36-24-13-11-22(12-14-24)30(33)34;1-2(3)4/h3-17,29,36H,18-19H2,1-2H3,(H3,33,34)(H,35,37)(H,38,39);1H3,(H,3,4)
InChIKeyCMEATRYCOHHNPT-UHFFFAOYSA-N
MW628.68 g/mol
LogP4.83
Rot. Bonds13

About acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid

acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid (PubChem CID 70282411) has the molecular formula C34H36N4O8 and a molecular weight of 628.68 g/mol. Its IUPAC name is acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Nameacetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
PubChem CID70282411
Molecular FormulaC34H36N4O8
Molecular Weight628.68 g/mol
Exact Mass628.25
IUPAC Nameacetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C32H32N4O6.C2H4O2/c1-40-27-16-25(26(17-28(27)41-2)42-19-21-9-6-10-23(15-21)32(38)39)29(31(37)35-18-20-7-4-3-5-8-20)36-24-13-11-22(12-14-24)30(33)34;1-2(3)4/h3-17,29,36H,18-19H2,1-2H3,(H3,33,34)(H,35,37)(H,38,39);1H3,(H,3,4)
InChIKeyCMEATRYCOHHNPT-UHFFFAOYSA-N
XLogP4.83
TPSA193.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
CID 70278307
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid (CID 70282411) is acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid is CC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid?
The InChIKey is CMEATRYCOHHNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6.C2H4O2/c1-40-27-16-25(26(17-28(27)41-2)42-19-21-9-6-10-23(15-21)32(38)39)29(31(37)35-18-20-7-4-3-5-8-20)36-24-13-11-22(12-14-24)30(33)34;1-2(3)4/h3-17,29,36H,18-19H2,1-2H3,(H3,33,34)(H,35,37)(H,38,39);1H3,(H,3,4).
What are the key properties of acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid?
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid has a molecular weight of 628.68 g/mol, XLogP of 4.83, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 70282411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).