3-(1,3-benzodioxol-5-yl)-3-[[1-oxidanylidene-6-(phenylmethoxycarbonylamino)-1-(thiophen-2-ylmethylamino)hexan-2-yl]carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-oxidanylidene-6-(phenylmethoxycarbonylamino)-1-(thiophen-2-ylmethylamino)hexan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(benzyloxycarbonylamino)-1-(2-thienylmethylcarbamoyl)pentyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[[1-oxo-6-(phenylmethoxycarbonylamino)-1-(thiophen-2-ylmethylamino)hexan-2-yl]amino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-oxo-6-(phenylmethoxycarbonylamino)-1-(thiophen-2-ylmethylamino)hexan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(benzyloxycarbonylamino)-1-(2-thenylcarbamoyl)pentyl]carbamoylamino]propionic acid Formula: C30H34N4O8S MolecularWeight: 610.67796

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCCCNC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CS4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCCCNC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CS4

InChI

InChI=1S/C30H34N4O8S/c35-27(36)16-24(21-11-12-25-26(15-21)42-19-41-25)34-29(38)33-23(28(37)32-17-22-9-6-14-43-22)10-4-5-13-31-30(39)40-18-20-7-2-1-3-8-20/h1-3,6-9,11-12,14-15,23-24H,4-5,10,13,16-19H2,(H,31,39)(H,32,37)(H,35,36)(H2,33,34,38)