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

C25H25FN6O5 — CID 146365710

IUPACmethyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1
InChIInChI=1S/C25H25FN6O5/c1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34)
InChIKeyRVHNOUKIXNSAHI-UHFFFAOYSA-N
MW508.51 g/mol
LogP1.56
Rot. Bonds9

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

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 146365710) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-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-fluoro-1H-indole-2-carbonyl)amino]propanoate
PubChem CID146365710
Molecular FormulaC25H25FN6O5
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Namemethyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1
InChIInChI=1S/C25H25FN6O5/c1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34)
InChIKeyRVHNOUKIXNSAHI-UHFFFAOYSA-N
XLogP1.56
TPSA171.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 51.56
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'}

Analyze methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-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-fluoro-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-fluoro-1H-indole-2-carbonyl)amino]propanoate (CID 146365710) is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-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-fluoro-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-fluoro-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)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-fluoro-1H-indole-2-carbonyl)amino]propanoate?
The InChIKey is RVHNOUKIXNSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34).
What are the key properties of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate?
methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 508.51 g/mol, XLogP of 1.56, 9 rotatable bonds, 5 hydrogen bond donors, and 7 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-fluoro-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 146365710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).