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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-(methylthio)butanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoic acid Formula: C61H97N15O19S MolecularWeight: 1376.57698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CCCN2C(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)N

InChI

InChI=1S/C61H97N15O19S/c1-8-34(6)51(75-57(90)43-18-14-23-76(43)60(93)36(63)21-24-96-7)59(92)73-41(27-44(64)77)56(89)74-50(33(4)5)58(91)67-31-47(80)69-42(28-49(83)84)52(85)66-29-45(78)65-30-46(79)68-39(25-32(2)3)54(87)72-40(26-35-15-10-9-11-16-35)55(88)70-37(19-20-48(81)82)53(86)71-38(61(94)95)17-12-13-22-62/h9-11,15-16,32-34,36-43,50-51H,8,12-14,17-31,62-63H2,1-7H3,(H2,64,77)(H,65,78)(H,66,85)(H,67,91)(H,68,79)(H,69,80)(H,70,88)(H,71,86)(H,72,87)(H,73,92)(H,74,89)(H,75,90)(H,81,82)(H,83,84)(H,94,95)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-/m0/s1