(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]propanoyl]amino]-3-(4-sulfoxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C62H88N12O25S MolecularWeight: 1433.49252

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C62H88N12O25S/c1-6-32(4)51(73-56(88)40(21-25-49(80)81)66-55(87)39(20-24-48(78)79)67-58(90)44(28-34-11-8-7-9-12-34)71-53(85)37(63)30-50(82)83)61(93)74-26-10-13-45(74)60(92)68-38(19-23-47(76)77)54(86)65-33(5)52(84)70-43(29-35-14-16-36(17-15-35)99-100(96,97)98)59(91)72-42(27-31(2)3)57(89)69-41(62(94)95)18-22-46(64)75/h7-9,11-12,14-17,31-33,37-45,51H,6,10,13,18-30,63H2,1-5H3,(H2,64,75)(H,65,86)(H,66,87)(H,67,90)(H,68,92)(H,69,89)(H,70,84)(H,71,85)(H,72,91)(H,73,88)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,94,95)(H,96,97,98)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1