2-[[(2S)-2-azanyl-1-[(2S)-1,2-bis(azanyl)-4-methyl-pent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-1-phenyl-4-sulfanylidene-butan-2-yl]amino]ethyl]ethanamide

Systemtic Name: 2-[[(2S)-2-azanyl-1-[(2S)-1,2-bis(azanyl)-4-methyl-pent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-1-phenyl-4-sulfanylidene-butan-2-yl]amino]ethyl]ethanamide Openeye Name: 2-[[(2S)-2-amino-1-[(2S)-1,2-diamino-4-methyl-pent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-[[(1S)-1-benzyl-2-oxo-3-thioxo-propyl]amino]-2-oxo-ethyl]acetamide CAS Name: 2-[[(2S)-2-amino-1-[(2S)-1,2-diamino-4-methylpent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-oxo-2-[[(2S)-3-oxo-1-phenyl-4-sulfanylidenebutan-2-yl]amino]ethyl]acetamide IUPAC Name: 2-[[(2S)-2-amino-1-[(2S)-1,2-diamino-4-methylpent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-oxo-2-[[(2S)-3-oxo-1-phenyl-4-sulfanylidenebutan-2-yl]amino]ethyl]acetamide Traditional Name: 2-[[(2S)-2-amino-1-[(2S)-1,2-diamino-4-methyl-pent-3-enoxy]-3-(4-hydroxyphenyl)propyl]amino]-N-[2-[[(1S)-1-benzyl-2-keto-3-thioxo-propyl]amino]-2-keto-ethyl]acetamide Formula: C29H40N6O5S MolecularWeight: 584.7301

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(C(N)OC(C(CC1=CC=C(C=C1)O)N)NCC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)C=S)N)C

Isomeric SMILES

CC(=C[C@@H](C(N)OC([C@H](CC1=CC=C(C=C1)O)N)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C=S)N)C

InChI

InChI=1S/C29H40N6O5S/c1-18(2)12-22(30)28(32)40-29(23(31)13-20-8-10-21(36)11-9-20)34-15-26(38)33-16-27(39)35-24(25(37)17-41)14-19-6-4-3-5-7-19/h3-12,17,22-24,28-29,34,36H,13-16,30-32H2,1-2H3,(H,33,38)(H,35,39)/t22-,23-,24-,28?,29?/m0/s1