[4-[(2S)-3-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-

Systemtic Name: [4-[(2S)-3-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3- Openeye Name: [4-[(2S)-3-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-hydroxy-5-oxo-pentanoyl]amino]-3-oxo-propyl]phenyl] sulfate CAS Name: [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-hydroxy-1,5-dioxopentyl]amino]-3-[[(2S)-1-[[(2S)-5-amino-1-hydroxy-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] sulfate IUPAC Name: [4-[(2S)-3-[[(2S)-1-[[(2S)-5-amino-1-hydroxy-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-hydroxy-5-oxopentanoyl]amino]-3-oxopropyl]phenyl] sulfate Traditional Name: [4-[(2S)-3-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-keto-butyl]carbamoyl]-3-methyl-butyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-5-hydroxy-5-keto-pentanoyl]amino]-3-keto-propyl]phenyl] sulfate Formula: C64H89N12O27S- MolecularWeight: 1490.52066

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)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](CCC(=O)O)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/C64H90N12O27S/c1-5-33(4)53(75-58(92)41(21-26-51(84)85)68-55(89)38(18-23-48(78)79)69-60(94)44(29-34-10-7-6-8-11-34)72-54(88)37(65)31-52(86)87)63(97)76-27-9-12-46(76)62(96)70-40(20-25-50(82)83)56(90)67-39(19-24-49(80)81)57(91)74-45(30-35-13-15-36(16-14-35)103-104(100,101)102)61(95)73-43(28-32(2)3)59(93)71-42(64(98)99)17-22-47(66)77/h6-8,10-11,13-16,32-33,37-46,53H,5,9,12,17-31,65H2,1-4H3,(H2,66,77)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,88)(H,73,95)(H,74,91)(H,75,92)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)(H,100,101,102)/p-1/t33-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46-,53-/m0/s1