3-[4-[aminomethyl-[2-(1-benzofuran-2-ylcarbonyl)pentanoyl]amino]-3-oxidanylidene-azepan-1-yl]sulfonylbenzoic acid

Systemtic Name: 3-[4-[aminomethyl-[2-(1-benzofuran-2-ylcarbonyl)pentanoyl]amino]-3-oxidanylidene-azepan-1-yl]sulfonylbenzoic acid Openeye Name: 3-[4-[aminomethyl-[2-(benzofuran-2-carbonyl)pentanoyl]amino]-3-oxo-azepan-1-yl]sulfonylbenzoic acid CAS Name: 3-[[4-[aminomethyl-[2-[2-benzofuranyl(oxo)methyl]-1-oxopentyl]amino]-3-oxo-1-azepanyl]sulfonyl]benzoic acid IUPAC Name: 3-[4-[aminomethyl-[2-(1-benzofuran-2-carbonyl)pentanoyl]amino]-3-oxoazepan-1-yl]sulfonylbenzoic acid Traditional Name: 3-[4-[aminomethyl-[2-(benzofuran-2-carbonyl)pentanoyl]amino]-3-keto-azepan-1-yl]sulfonylbenzoic acid Formula: C28H31N3O8S MolecularWeight: 569.62604

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C1=CC2=CC=CC=C2O1)C(=O)N(CN)C3CCCN(CC3=O)S(=O)(=O)C4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CCCC(C(=O)C1=CC2=CC=CC=C2O1)C(=O)N(CN)C3CCCN(CC3=O)S(=O)(=O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C28H31N3O8S/c1-2-7-21(26(33)25-15-18-8-3-4-12-24(18)39-25)27(34)31(17-29)22-11-6-13-30(16-23(22)32)40(37,38)20-10-5-9-19(14-20)28(35)36/h3-5,8-10,12,14-15,21-22H,2,6-7,11,13,16-17,29H2,1H3,(H,35,36)