4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid

C26H33N5O5 — CID 74988760

IUPAC4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C26H33N5O5/c27-25(28)16-3-1-15(2-4-16)20-10-19(36-31-20)11-22(32)29-21(12-23(33)34)26(35)30-24-17-6-13-5-14(8-17)9-18(24)7-13/h1-4,13-14,17-19,21,24H,5-12H2,(H3,27,28)(H,29,32)(H,30,35)(H,33,34)
InChIKeyORUVMYFFAUIEFT-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.75
Rot. Bonds9

About 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid

4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 74988760) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID74988760
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C26H33N5O5/c27-25(28)16-3-1-15(2-4-16)20-10-19(36-31-20)11-22(32)29-21(12-23(33)34)26(35)30-24-17-6-13-5-14(8-17)9-18(24)7-13/h1-4,13-14,17-19,21,24H,5-12H2,(H3,27,28)(H,29,32)(H,30,35)(H,33,34)
InChIKeyORUVMYFFAUIEFT-UHFFFAOYSA-N
XLogP1.75
TPSA166.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
CID 10740913
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
CID 152763441
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
CID 135836163
methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 10792564
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
CID 135574512

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 74988760) is 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1.
What is the InChIKey of 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is ORUVMYFFAUIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c27-25(28)16-3-1-15(2-4-16)20-10-19(36-31-20)11-22(32)29-21(12-23(33)34)26(35)30-24-17-6-13-5-14(8-17)9-18(24)7-13/h1-4,13-14,17-19,21,24H,5-12H2,(H3,27,28)(H,29,32)(H,30,35)(H,33,34).
What are the key properties of 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid?
4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 495.58 g/mol, XLogP of 1.75, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 74988760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).