(2S)-2-[[azanyl-[(3-methyl-2-piperidin-1-ylsulfonyl-phenyl)amino]methylidene]amino]-3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]propanoic acid

Systemtic Name: (2S)-2-[[azanyl-[(3-methyl-2-piperidin-1-ylsulfonyl-phenyl)amino]methylidene]amino]-3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]propanoic acid Openeye Name: (2S)-2-[[amino-[3-methyl-2-(1-piperidylsulfonyl)anilino]methylene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid CAS Name: (2S)-2-[[amino-[3-methyl-2-(1-piperidinylsulfonyl)anilino]methylidene]amino]-3-[4-[[(2,6-dichlorophenyl)-oxomethyl]amino]phenyl]propanoic acid IUPAC Name: (2S)-2-[[amino-(3-methyl-2-piperidin-1-ylsulfonylanilino)methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid Traditional Name: (2S)-2-[[amino-(3-methyl-2-piperidinosulfonyl-anilino)methylene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propionic acid Formula: C29H31Cl2N5O5S MolecularWeight: 632.55794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=NC(CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(=O)O)N)S(=O)(=O)N4CCCCC4

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(=O)O)N)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C29H31Cl2N5O5S/c1-18-7-5-10-23(26(18)42(40,41)36-15-3-2-4-16-36)34-29(32)35-24(28(38)39)17-19-11-13-20(14-12-19)33-27(37)25-21(30)8-6-9-22(25)31/h5-14,24H,2-4,15-17H2,1H3,(H,33,37)(H,38,39)(H3,32,34,35)/t24-/m0/s1