(2S)-2-[(6S,9R)-6-(4-azanylbutyl)-9-(naphthalen-1-ylmethylamino)-3,8-bis(oxidanylidene)-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2S)-2-[(6S,9R)-6-(4-azanylbutyl)-9-(naphthalen-1-ylmethylamino)-3,8-bis(oxidanylidene)-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[(6S,9R)-6-(4-aminobutyl)-9-(1-naphthylmethylamino)-3,8-dioxo-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[(6S,9R)-6-(4-aminobutyl)-9-(1-naphthalenylmethylamino)-3,8-dioxo-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[(6S,9R)-6-(4-aminobutyl)-9-(naphthalen-1-ylmethylamino)-3,8-dioxo-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[(6S,9R)-6-(4-aminobutyl)-3,8-diketo-9-(1-naphthylmethylamino)-1,4,7-thiadiazecan-4-yl]-3-(1H-indol-3-yl)propionic acid Formula: C33H39N5O4S MolecularWeight: 601.75886

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=O)C(CSCC(=O)N1C(CC2=CNC3=CC=CC=C32)C(=O)O)NCC4=CC=CC5=CC=CC=C54)CCCCN

Isomeric SMILES

C1[C@@H](NC(=O)[C@H](CSCC(=O)N1[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NCC4=CC=CC5=CC=CC=C54)CCCCN

InChI

InChI=1S/C33H39N5O4S/c34-15-6-5-11-25-19-38(30(33(41)42)16-24-18-35-28-14-4-3-13-27(24)28)31(39)21-43-20-29(32(40)37-25)36-17-23-10-7-9-22-8-1-2-12-26(22)23/h1-4,7-10,12-14,18,25,29-30,35-36H,5-6,11,15-17,19-21,34H2,(H,37,40)(H,41,42)/t25-,29-,30-/m0/s1