methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate

C26H28N6O6 — CID 146365794

IUPACmethyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OC)C2)cc1
InChIInChI=1S/C26H28N6O6/c1-37-26(36)21(31-25(35)23-18(13-33)17-4-2-3-5-19(17)30-23)12-29-22(34)11-16-10-20(32-38-16)14-6-8-15(9-7-14)24(27)28/h2-9,16,21,30,33H,10-13H2,1H3,(H3,27,28)(H,29,34)(H,31,35)
InChIKeyUGCLBXSOSJCZPH-UHFFFAOYSA-N
MW520.55 g/mol
LogP0.92
Rot. Bonds10

About methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (PubChem CID 146365794) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
PubChem CID146365794
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Namemethyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OC)C2)cc1
InChIInChI=1S/C26H28N6O6/c1-37-26(36)21(31-25(35)23-18(13-33)17-4-2-3-5-19(17)30-23)12-29-22(34)11-16-10-20(32-38-16)14-6-8-15(9-7-14)24(27)28/h2-9,16,21,30,33H,10-13H2,1H3,(H3,27,28)(H,29,34)(H,31,35)
InChIKeyUGCLBXSOSJCZPH-UHFFFAOYSA-N
XLogP0.92
TPSA191.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (CID 146365794) is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OC)C2)cc1.
What is the InChIKey of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The InChIKey is UGCLBXSOSJCZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-37-26(36)21(31-25(35)23-18(13-33)17-4-2-3-5-19(17)30-23)12-29-22(34)11-16-10-20(32-38-16)14-6-8-15(9-7-14)24(27)28/h2-9,16,21,30,33H,10-13H2,1H3,(H3,27,28)(H,29,34)(H,31,35).
What are the key properties of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate has a molecular weight of 520.55 g/mol, XLogP of 0.92, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 146365794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).