(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-(methylthio)butanoyl]prolyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C45H66N10O9S MolecularWeight: 923.13214

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C45H66N10O9S/c1-4-27(2)37(41(60)51-33(25-28-11-6-5-7-12-28)39(58)52-34(44(63)64)26-29-16-18-30(56)19-17-29)53-40(59)35-14-9-22-54(35)43(62)36-15-10-23-55(36)42(61)32(20-24-65-3)50-38(57)31(46)13-8-21-49-45(47)48/h5-7,11-12,16-19,27,31-37,56H,4,8-10,13-15,20-26,46H2,1-3H3,(H,50,57)(H,51,60)(H,52,58)(H,53,59)(H,63,64)(H4,47,48,49)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1