(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Formula: C48H72N14O13 MolecularWeight: 1053.17128

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC(=O)N)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C48H72N14O13/c1-26(55-41(68)31(50)24-38(51)65)39(66)59-34(23-29-15-17-30(64)18-16-29)43(70)56-27(2)40(67)61-36(25-63)46(73)62-21-9-14-37(62)45(72)57-32(13-8-20-54-48(52)53)42(69)60-35(22-28-10-4-3-5-11-28)44(71)58-33(47(74)75)12-6-7-19-49/h3-5,10-11,15-18,26-27,31-37,63-64H,6-9,12-14,19-25,49-50H2,1-2H3,(H2,51,65)(H,55,68)(H,56,70)(H,57,72)(H,58,71)(H,59,66)(H,60,69)(H,61,67)(H,74,75)(H4,52,53,54)/t26-,27-,31-,32-,33-,34-,35-,36-,37-/m0/s1