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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]prolyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid Formula: C61H108N22O19 MolecularWeight: 1453.64622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)N)O

InChI

InChI=1S/C61H108N22O19/c1-29(2)27-39(79-51(93)37(19-21-43(64)88)77-54(96)45(65)31(4)84)57(99)83-26-12-17-41(83)58(100)82-25-11-16-40(82)53(95)76-36(18-20-42(63)87)49(91)72-28-44(89)74-34(14-9-23-70-60(66)67)52(94)80-47(33(6)86)56(98)81-46(32(5)85)55(97)73-30(3)48(90)75-35(15-10-24-71-61(68)69)50(92)78-38(59(101)102)13-7-8-22-62/h29-41,45-47,84-86H,7-28,62,65H2,1-6H3,(H2,63,87)(H2,64,88)(H,72,91)(H,73,97)(H,74,89)(H,75,90)(H,76,95)(H,77,96)(H,78,92)(H,79,93)(H,80,94)(H,81,98)(H,101,102)(H4,66,67,70)(H4,68,69,71)/t30-,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,45-,46-,47-/m0/s1