(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonyl-methyl-amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonyl-methyl-amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]-methyl-amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-methylamino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]-methyl-amino]-3-phenyl-propionic acid Formula: C49H71N13O10 MolecularWeight: 1002.16914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N(C)C(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

InChI

InChI=1S/C49H71N13O10/c1-28(2)40(59-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51)44(67)57-35(22-31-16-18-33(63)19-17-31)43(66)60-41(29(3)4)45(68)58-36(24-32-25-53-27-55-32)46(69)62-21-11-15-37(62)47(70)61(6)38(48(71)72)23-30-12-8-7-9-13-30/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,10-11,14-15,20-24,26H2,1-6H3,(H,53,55)(H,56,64)(H,57,67)(H,58,68)(H,59,65)(H,60,66)(H,71,72)(H4,50,51,54)/t34-,35-,36-,37-,38-,40-,41-/m0/s1