methyl (2S)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate

Systemtic Name: methyl (2S)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate Openeye Name: methyl (2S)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate CAS Name: (2S)-2-[[(1-adamantylamino)-oxomethyl]amino]-3-(3-carbamimidoylphenyl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate Traditional Name: (2S)-2-(1-adamantylcarbamoylamino)-3-(3-amidinophenyl)propionic acid methyl ester Formula: C22H30N4O3 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC(=C1)C(=N)N)NC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC(=C1)C(=N)N)NC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H30N4O3/c1-29-20(27)18(9-13-3-2-4-17(8-13)19(23)24)25-21(28)26-22-10-14-5-15(11-22)7-16(6-14)12-22/h2-4,8,14-16,18H,5-7,9-12H2,1H3,(H3,23,24)(H2,25,26,28)/t14?,15?,16?,18-,22?/m0/s1