(2S)-N-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]-4-methyl-2-[[6-oxidanylidene-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide

Systemtic Name: (2S)-N-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]-4-methyl-2-[[6-oxidanylidene-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide Openeye Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-4-methyl-2-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide CAS Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-4-methyl-2-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide IUPAC Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-methyl-2-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentanamide Traditional Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-2-[[6-keto-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]-4-methyl-valeramide Formula: C49H69N7O11 MolecularWeight: 932.11246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N)NCCCCCC(=O)N3CCOCCOC4=CC=CC=C4OCCOCC3

Isomeric SMILES

C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(C)C)NCCCCCC(=O)N2CCOCCOC3=CC=CC=C3OCCOCC2)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C49H69N7O11/c1-34(2)30-40(51-21-11-5-8-16-45(59)56-22-24-64-26-28-66-42-14-9-10-15-43(42)67-29-27-65-25-23-56)48(62)55-49(63)41(32-36-12-6-4-7-13-36)54-44(58)33-52-46(60)35(3)53-47(61)39(50)31-37-17-19-38(57)20-18-37/h4,6-7,9-10,12-15,17-20,34-35,39-41,51,57H,5,8,11,16,21-33,50H2,1-3H3,(H,52,60)(H,53,61)(H,54,58)(H,55,62,63)/t35-,39+,40+,41+/m1/s1