(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]propionic acid Formula: C34H45N7O11 MolecularWeight: 727.7614

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O

Isomeric SMILES

CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O

InChI

InChI=1S/C34H45N7O11/c1-17(43)39-24(14-19-15-38-22-6-3-2-5-21(19)22)31(48)40-23(7-4-12-37-34(35)36)30(47)41-25(32(49)50)13-18-8-10-20(11-9-18)51-33-29(46)28(45)27(44)26(16-42)52-33/h2-3,5-6,8-11,15,23-29,33,38,42,44-46H,4,7,12-14,16H2,1H3,(H,39,43)(H,40,48)(H,41,47)(H,49,50)(H4,35,36,37)/t23-,24-,25-,26+,27+,28-,29+,33+/m0/s1