(2S)-2-[2-[[3-(butoxycarbonylamino)-2,2-dimethyl-propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-[2-[[3-(butoxycarbonylamino)-2,2-dimethyl-propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[2-[[3-(butoxycarbonylamino)-2,2-dimethyl-propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid CAS Name: (2S)-2-[2-[[[3-[[butoxy(oxo)methyl]amino]-2,2-dimethylpropoxy]-oxomethyl]amino]ethylsulfonylamino]-3-[[oxo-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]methyl]amino]propanoic acid IUPAC Name: (2S)-2-[2-[[3-(butoxycarbonylamino)-2,2-dimethylpropoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid Traditional Name: (2S)-2-[2-[[3-(butoxycarbonylamino)-2,2-dimethyl-propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propionic acid Formula: C29H47N7O10S MolecularWeight: 685.78938

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)NC(CNC(=O)C1=CC=C(C=C1)OCCNC2=NCCCN2)C(=O)O

Isomeric SMILES

CCCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)C1=CC=C(C=C1)OCCNC2=NCCCN2)C(=O)O

InChI

InChI=1S/C29H47N7O10S/c1-4-5-15-45-28(41)35-19-29(2,3)20-46-27(40)33-14-17-47(42,43)36-23(25(38)39)18-34-24(37)21-7-9-22(10-8-21)44-16-13-32-26-30-11-6-12-31-26/h7-10,23,36H,4-6,11-20H2,1-3H3,(H,33,40)(H,34,37)(H,35,41)(H,38,39)(H2,30,31,32)/t23-/m0/s1