[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate

C33H34N4O5 — CID 57263919

IUPAC[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(OC(C)=O)(C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H34N4O5/c1-23(38)42-33(37-28-16-13-26(14-17-28)31(34)35,32(39)36-20-19-24-9-5-3-6-10-24)27-15-18-29(30(21-27)40-2)41-22-25-11-7-4-8-12-25/h3-18,21,37H,19-20,22H2,1-2H3,(H3,34,35)(H,36,39)
InChIKeyWRRCGCPWGQPPRZ-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.75
Rot. Bonds13

About [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate

[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate (PubChem CID 57263919) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate.

Molecular Properties

Compound Name[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate
PubChem CID57263919
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(OC(C)=O)(C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H34N4O5/c1-23(38)42-33(37-28-16-13-26(14-17-28)31(34)35,32(39)36-20-19-24-9-5-3-6-10-24)27-15-18-29(30(21-27)40-2)41-22-25-11-7-4-8-12-25/h3-18,21,37H,19-20,22H2,1-2H3,(H3,34,35)(H,36,39)
InChIKeyWRRCGCPWGQPPRZ-UHFFFAOYSA-N
XLogP4.75
TPSA135.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate
CID 57047196
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 150732564
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
[1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68652655
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
(2S)-2-amino-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 142634637

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate?
The IUPAC name of [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate (CID 57263919) is [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate.
What is the SMILES notation for [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate?
The canonical SMILES for [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate is [H]/N=C(\N)c1ccc(NC(OC(C)=O)(C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate?
The InChIKey is WRRCGCPWGQPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-23(38)42-33(37-28-16-13-26(14-17-28)31(34)35,32(39)36-20-19-24-9-5-3-6-10-24)27-15-18-29(30(21-27)40-2)41-22-25-11-7-4-8-12-25/h3-18,21,37H,19-20,22H2,1-2H3,(H3,34,35)(H,36,39).
What are the key properties of [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate?
[1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate has a molecular weight of 566.66 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamimidoylanilino)-1-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] acetate is sourced from PubChem (CID 57263919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).