(2S)-2-[2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]ethanoylamino]propanoic acid

Systemtic Name: (2S)-2-[2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]ethanoylamino]propanoic acid Openeye Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]propanoic acid CAS Name: (2S)-2-[[2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]propanoic acid IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoic acid Traditional Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]propionic acid Formula: C59H99N23O18S MolecularWeight: 1450.62566

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)O)NC(=O)C(CCSC)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C59H99N23O18S/c1-31(58(99)100)73-44(86)24-68-49(90)41(27-83)74-45(87)25-69-55(96)43-13-9-18-82(43)57(98)40(21-34-23-66-30-72-34)80-52(93)37(11-5-7-16-61)76-50(91)38(12-8-17-67-59(63)64)77-53(94)39(20-33-22-65-29-71-33)79-51(92)36(10-4-6-15-60)78-54(95)42(28-84)75-46(88)26-70-56(97)47(32(2)85)81-48(89)35(62)14-19-101-3/h22-23,29-32,35-43,47,83-85H,4-21,24-28,60-62H2,1-3H3,(H,65,71)(H,66,72)(H,68,90)(H,69,96)(H,70,97)(H,73,86)(H,74,87)(H,75,88)(H,76,91)(H,77,94)(H,78,95)(H,79,92)(H,80,93)(H,81,89)(H,99,100)(H4,63,64,67)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1