(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-azanylpentanoyl]amino]pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-azanylpentanoyl]amino]pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-1-oxopentyl]amino]-1-oxopentyl]amino]-2,3,4,6-tetrahydroxy-1-oxohexyl]amino]-3-phenylpropanoic acid IUPAC Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propionic acid Formula: C25H40N4O9 MolecularWeight: 540.6065

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(CCC)C(=O)NC(CO)C(C(C(C(=O)NC(CC(=O)O)C1=CC=CC=C1)O)O)O)N

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H](CCC)C(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C1=CC=CC=C1)O)O)O)N

InChI

InChI=1S/C25H40N4O9/c1-3-8-15(26)23(36)27-16(9-4-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-10-6-5-7-11-14/h5-7,10-11,15-18,20-22,30,33-35H,3-4,8-9,12-13,26H2,1-2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1