[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid

C31H31N5O6 — CID 74032492

IUPAC[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
SMILESCOc1cc(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c(NC(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C31H31N5O6/c1-41-26-16-24(25(35-31(38)39)17-27(26)42-19-21-10-6-3-7-11-21)28(30(37)33-18-20-8-4-2-5-9-20)34-23-14-12-22(13-15-23)29(32)36-40/h2-17,28,34-35,40H,18-19H2,1H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyDIIDCGQTQHBAOZ-UHFFFAOYSA-N
MW569.62 g/mol
LogP4.93
Rot. Bonds12

About [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid

[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid (PubChem CID 74032492) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
PubChem CID74032492
Molecular FormulaC31H31N5O6
Molecular Weight569.62 g/mol
Exact Mass569.23
IUPAC Name[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
SMILESCOc1cc(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c(NC(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C31H31N5O6/c1-41-26-16-24(25(35-31(38)39)17-27(26)42-19-21-10-6-3-7-11-21)28(30(37)33-18-20-8-4-2-5-9-20)34-23-14-12-22(13-15-23)29(32)36-40/h2-17,28,34-35,40H,18-19H2,1H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyDIIDCGQTQHBAOZ-UHFFFAOYSA-N
XLogP4.93
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide
CID 54024445
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
CID 70278307
(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
CID 15461951
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 173241448
2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide
CID 142634628
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
CID 23283591

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid?
The IUPAC name of [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid (CID 74032492) is [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid.
What is the SMILES notation for [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid?
The canonical SMILES for [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid is COc1cc(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c(NC(=O)O)cc1OCc1ccccc1.
What is the InChIKey of [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid?
The InChIKey is DIIDCGQTQHBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6/c1-41-26-16-24(25(35-31(38)39)17-27(26)42-19-21-10-6-3-7-11-21)28(30(37)33-18-20-8-4-2-5-9-20)34-23-14-12-22(13-15-23)29(32)36-40/h2-17,28,34-35,40H,18-19H2,1H3,(H2,32,36)(H,33,37)(H,38,39).
What are the key properties of [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid?
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid has a molecular weight of 569.62 g/mol, XLogP of 4.93, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid is sourced from PubChem (CID 74032492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).