(4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S,3R)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S,3R)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-valeric acid Formula: C48H73N15O17 MolecularWeight: 1132.18352

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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(CC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)CN

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)CN)O

InChI

InChI=1S/C48H73N15O17/c1-22(2)37(61-33(66)18-49)45(77)60-30(15-25-8-10-27(65)11-9-25)43(75)59-32(17-36(70)71)40(72)54-20-34(67)56-28(7-6-14-53-48(50)51)41(73)57-29(12-13-35(68)69)42(74)58-31(16-26-19-52-21-55-26)44(76)63-39(24(5)64)46(78)62-38(23(3)4)47(79)80/h8-11,19,21-24,28-32,37-39,64-65H,6-7,12-18,20,49H2,1-5H3,(H,52,55)(H,54,72)(H,56,67)(H,57,73)(H,58,74)(H,59,75)(H,60,77)(H,61,66)(H,62,78)(H,63,76)(H,68,69)(H,70,71)(H,79,80)(H4,50,51,53)/t24-,28+,29+,30+,31+,32+,37+,38+,39+/m1/s1