(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-guanidino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-guanidino-2-[[(2S)-prolyl]amino]pentanoyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C56H83N17O12 MolecularWeight: 1186.36492

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5

InChI

InChI=1S/C56H83N17O12/c1-4-30(2)45(52(82)71-42(54(84)85)27-32-17-19-34(74)20-18-32)72-51(81)43-16-10-26-73(43)53(83)40(15-9-25-64-56(60)61)69-50(80)41(28-33-29-65-36-12-6-5-11-35(33)36)70-46(76)31(3)66-48(78)39(21-22-44(57)75)68-49(79)38(14-8-24-63-55(58)59)67-47(77)37-13-7-23-62-37/h5-6,11-12,17-20,29-31,37-43,45,62,65,74H,4,7-10,13-16,21-28H2,1-3H3,(H2,57,75)(H,66,78)(H,67,77)(H,68,79)(H,69,80)(H,70,76)(H,71,82)(H,72,81)(H,84,85)(H4,58,59,63)(H4,60,61,64)/t30-,31-,37-,38-,39-,40-,41-,42-,43-,45-/m0/s1