2-[1-(carboxymethyl)indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid

Systemtic Name: 2-[1-(carboxymethyl)indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid Openeye Name: 2-[1-(carboxymethyl)indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid CAS Name: 2-[1-(carboxymethyl)-3-indolyl]-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]acetic acid IUPAC Name: 2-[1-(carboxymethyl)indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid Traditional Name: 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]acetic acid Formula: C21H23N5O4 MolecularWeight: 409.43842

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(C2=CN(C3=CC=CC=C32)CC(=O)O)C(=O)O)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(C2=CN(C3=CC=CC=C32)CC(=O)O)C(=O)O)C4=NC=CC=N4

InChI

InChI=1S/C21H23N5O4/c27-18(28)14-26-13-16(15-5-1-2-6-17(15)26)19(20(29)30)24-9-4-10-25(12-11-24)21-22-7-3-8-23-21/h1-3,5-8,13,19H,4,9-12,14H2,(H,27,28)(H,29,30)