2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid

C24H26N4O6S — CID 22039146

IUPAC2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)c(OCc3ccccc3)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C24H26N4O6S/c1-33-20-12-18(22(24(29)30)27-17-10-8-16(9-11-17)23(25)26)19(28-35(2,31)32)13-21(20)34-14-15-6-4-3-5-7-15/h3-13,22,27-28H,14H2,1-2H3,(H3,25,26)(H,29,30)
InChIKeyADPNZSTYZFYPDQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.17
Rot. Bonds11

About 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid (PubChem CID 22039146) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
PubChem CID22039146
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)c(OCc3ccccc3)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C24H26N4O6S/c1-33-20-12-18(22(24(29)30)27-17-10-8-16(9-11-17)23(25)26)19(28-35(2,31)32)13-21(20)34-14-15-6-4-3-5-7-15/h3-13,22,27-28H,14H2,1-2H3,(H3,25,26)(H,29,30)
InChIKeyADPNZSTYZFYPDQ-UHFFFAOYSA-N
XLogP3.17
TPSA163.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(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
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
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
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 69471662
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid (CID 22039146) is 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)c(OCc3ccccc3)cc2NS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid?
The InChIKey is ADPNZSTYZFYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-33-20-12-18(22(24(29)30)27-17-10-8-16(9-11-17)23(25)26)19(28-35(2,31)32)13-21(20)34-14-15-6-4-3-5-7-15/h3-13,22,27-28H,14H2,1-2H3,(H3,25,26)(H,29,30).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid has a molecular weight of 498.56 g/mol, XLogP of 3.17, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid is sourced from PubChem (CID 22039146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).