2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-azanyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-5-chloranyl-1,3-thiazol-4-yl]-N-[3-[4-(3-azanylpropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

Systemtic Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-azanyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-5-chloranyl-1,3-thiazol-4-yl]-N-[3-[4-(3-azanylpropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide Openeye Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]-5-chloro-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]thiazole-4-carboxamide CAS Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-5-chloro-4-thiazolyl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-thiazolecarboxamide IUPAC Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide Traditional Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]-5-chloro-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]thiazole-4-carboxamide Formula: C52H77ClN18O9S2 MolecularWeight: 1197.86598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC4=NC(=C(S4)Cl)C5=NC(=CS5)C(=O)NCCCNCCCCNCCCN)O

Isomeric SMILES

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC4=NC(=C(S4)Cl)C5=NC(=CS5)C(=O)NCCCNCCCCNCCCN)O

InChI

InChI=1S/C52H77ClN18O9S2/c1-26-39(69-46(71-44(26)57)34(22-37(56)73)64-24-32(55)45(58)75)51(80)66-35(21-30-23-63-33-12-6-5-11-31(30)33)49(78)65-28(3)42(74)27(2)47(76)70-40(29(4)72)50(79)62-20-13-38-68-41(43(53)82-38)52-67-36(25-81-52)48(77)61-19-10-18-60-16-8-7-15-59-17-9-14-54/h5-6,11-12,23,25,27-29,32,34-35,40,42,59-60,63-64,72,74H,7-10,13-22,24,54-55H2,1-4H3,(H2,56,73)(H2,58,75)(H,61,77)(H,62,79)(H,65,78)(H,66,80)(H,70,76)(H2,57,69,71)/t27-,28+,29+,32-,34-,35-,40-,42-/m0/s1