(3S)-3-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]pyrrolidino]-4-keto-butyric acid Formula: C46H77N17O20S MolecularWeight: 1220.27048

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)O)NC(=O)CNC(=O)C(CS)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CS)N)O

InChI

InChI=1S/C46H77N17O20S/c1-19(55-39(76)25(9-11-30(49)68)59-43(80)34(20(2)65)61-32(70)16-53-37(74)22(47)18-84)36(73)57-23(6-4-12-52-46(50)51)40(77)58-24(8-10-29(48)67)38(75)54-15-31(69)56-26(14-33(71)72)44(81)63-13-5-7-28(63)42(79)60-27(17-64)41(78)62-35(21(3)66)45(82)83/h19-28,34-35,64-66,84H,4-18,47H2,1-3H3,(H2,48,67)(H2,49,68)(H,53,74)(H,54,75)(H,55,76)(H,56,69)(H,57,73)(H,58,77)(H,59,80)(H,60,79)(H,61,70)(H,62,78)(H,71,72)(H,82,83)(H4,50,51,52)/t19-,20+,21+,22-,23-,24-,25-,26-,27-,28-,34-,35-/m0/s1