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]-4-methylsulfinyl-butanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-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]-4-methylsulfinyl-butanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-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]-4-methylsulfinyl-butanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]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]-4-methylsulfinyl-1-oxobutyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-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]-4-methylsulfinylbutanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-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]-4-methylsulfinyl-butanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]thiazole-4-carboxamide Formula: C46H77N17O10S3 MolecularWeight: 1124.40648

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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(CCS(=O)C)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC2=NC(=CS2)C3=NC(=CS3)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](CCS(=O)C)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCNCCCCNCCCN)O

InChI

InChI=1S/C46H77N17O10S3/c1-24-35(61-40(63-38(24)50)30(20-33(49)65)56-21-28(48)39(51)67)45(72)59-29(11-19-76(5)73)43(70)57-26(3)37(66)25(2)41(68)62-36(27(4)64)44(71)55-18-10-34-58-32(23-74-34)46-60-31(22-75-46)42(69)54-17-9-16-53-14-7-6-13-52-15-8-12-47/h22-23,25-30,36-37,52-53,56,64,66H,6-21,47-48H2,1-5H3,(H2,49,65)(H2,51,67)(H,54,69)(H,55,71)(H,57,70)(H,59,72)(H,62,68)(H2,50,61,63)/t25-,26+,27+,28-,29-,30-,36-,37-,76?/m0/s1