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methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-azido-3-iodanyl-phenyl)propanoate

methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-azido-3-iodanyl-phenyl)propanoate

Systemtic Name:methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-azido-3-iodanyl-phenyl)propanoate
Openeye Name:methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-(4-azido-3-iodo-phenyl)propanoate
CAS Name:(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-3-(4-azido-3-iodophenyl)propanoic acid methyl ester
IUPAC Name:methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(4-azido-3-iodophenyl)propanoate
Traditional Name:(2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-3-(4-azido-3-iodo-phenyl)propionic acid methyl ester
Formula: C29H41IN8O12
MolecularWeight: 820.58671
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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC(=C(C=C1)N=[N+]=[N-])I)C(=O)OC)NC(=O)C(C)OC2C(C(OC(C2O)CO)O)NC(=O)C


Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC(=C(C=C1)N=[N+]=[N-])I)C(=O)OC)NC(=O)C(C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C


InChI

InChI=1S/C29H41IN8O12/c1-12(33-26(44)13(2)49-24-22(34-14(3)40)29(47)50-20(11-39)23(24)42)25(43)35-18(7-8-21(31)41)27(45)36-19(28(46)48-4)10-15-5-6-17(37-38-32)16(30)9-15/h5-6,9,12-13,18-20,22-24,29,39,42,47H,7-8,10-11H2,1-4H3,(H2,31,41)(H,33,44)(H,34,40)(H,35,43)(H,36,45)/t12-,13?,18+,19-,20+,22+,23+,24+,29-/m0/s1


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