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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]prolyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propionic acid Formula: C63H107N19O17S MolecularWeight: 1434.70578

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C63H107N19O17S/c1-7-35(4)50(81-54(90)40(21-15-26-70-63(68)69)75-59(95)49(34(2)3)80-52(88)38(66)23-28-100-6)60(96)76-41(20-12-14-25-65)61(97)82-27-16-22-46(82)58(94)71-31-48(86)73-44(32-83)57(93)72-36(5)51(87)77-43(30-47(67)85)56(92)74-39(19-11-13-24-64)53(89)78-42(29-37-17-9-8-10-18-37)55(91)79-45(33-84)62(98)99/h8-10,17-18,34-36,38-46,49-50,83-84H,7,11-16,19-33,64-66H2,1-6H3,(H2,67,85)(H,71,94)(H,72,93)(H,73,86)(H,74,92)(H,75,95)(H,76,96)(H,77,87)(H,78,89)(H,79,91)(H,80,88)(H,81,90)(H,98,99)(H4,68,69,70)/t35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1