(2S)-2-azanyl-N-[(6S,12R)-1-(cyclopropylmethyl)-5,8,11-tris(oxidanylidene)-6-(phenylmethyl)-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide

Systemtic Name: (2S)-2-azanyl-N-[(6S,12R)-1-(cyclopropylmethyl)-5,8,11-tris(oxidanylidene)-6-(phenylmethyl)-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide Openeye Name: (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(cyclopropylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide CAS Name: (2S)-2-amino-N-[(6S,12R)-1-(cyclopropylmethyl)-5,8,11-trioxo-6-(phenylmethyl)-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name: (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(cyclopropylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide Traditional Name: (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(cyclopropylmethyl)-5,8,11-triketo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propionamide Formula: C29H38N6O5 MolecularWeight: 550.64922

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1CN2CCNC(=O)C(NC(=O)CNC(=O)C(C2)NC(=O)C(CC3=CC=C(C=C3)O)N)CC4=CC=CC=C4

Isomeric SMILES

C1CC1CN2CCNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)CC4=CC=CC=C4

InChI

InChI=1S/C29H38N6O5/c30-23(14-20-8-10-22(36)11-9-20)27(38)34-25-18-35(17-21-6-7-21)13-12-31-28(39)24(15-19-4-2-1-3-5-19)33-26(37)16-32-29(25)40/h1-5,8-11,21,23-25,36H,6-7,12-18,30H2,(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t23-,24-,25+/m0/s1