(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide

C25H25N5O5S — CID 10029239

IUPAC(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NO[C@H](COC)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
InChIKeyAJBJMUBGBAOKFY-IFMALSPDSA-N
MW507.57 g/mol
LogP2.29
Rot. Bonds8

About (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide

(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 10029239) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID10029239
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Name(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NO[C@H](COC)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
InChIKeyAJBJMUBGBAOKFY-IFMALSPDSA-N
XLogP2.29
TPSA169.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.29
H-Bond Donors ≤ 54
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

3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
CID 10436294
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 10029239) is (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide is [H]/N=C(\N)c1cccc(C2=NO[C@H](COC)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is AJBJMUBGBAOKFY-IFMALSPDSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1.
What are the key properties of (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10029239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).