(2S)-2-azanyl-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]piperazin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide

Systemtic Name: (2S)-2-azanyl-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]piperazin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide Openeye Name: (2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-2-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]piperazin-1-yl]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide CAS Name: (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-1-piperazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide Traditional Name: (2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-2-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]piperazino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-3-(4-hydroxyphenyl)propionamide Formula: C50H62N10O10 MolecularWeight: 963.08828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCN(CC2)C(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCN(CC2)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C50H62N10O10/c1-31(55-47(67)39(51)25-35-13-17-37(61)18-14-35)45(65)53-29-43(63)57-41(27-33-9-5-3-6-10-33)49(69)59-21-23-60(24-22-59)50(70)42(28-34-11-7-4-8-12-34)58-44(64)30-54-46(66)32(2)56-48(68)40(52)26-36-15-19-38(62)20-16-36/h3-20,31-32,39-42,61-62H,21-30,51-52H2,1-2H3,(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,63)(H,58,64)/t31-,32-,39+,40+,41+,42+/m1/s1