(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C39H54N12O10S MolecularWeight: 882.98546

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N

InChI

InChI=1S/C39H54N12O10S/c1-20(40)32(54)46-21(2)33(55)47-27(4-3-13-44-39(41)42)34(56)49-29(16-24-17-43-19-45-24)36(58)51-31(18-62)37(59)48-28(14-22-5-9-25(52)10-6-22)35(57)50-30(38(60)61)15-23-7-11-26(53)12-8-23/h5-12,17,19-21,27-31,52-53,62H,3-4,13-16,18,40H2,1-2H3,(H,43,45)(H,46,54)(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)(H,60,61)(H4,41,42,44)/t20-,21-,27-,28-,29-,30-,31-/m0/s1