(4S)-4-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[2-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[2-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-5-[[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-acetamido-4-(methylthio)-1-oxobutyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-acetamido-4-(methylthio)butanoyl]amino]-5-[[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-(4-nitrobenzyl)ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C52H73N17O13S MolecularWeight: 1176.30712

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N

InChI

InChI=1S/C52H73N17O13S/c1-29(70)62-39(18-21-83-2)49(78)65-38(16-17-44(72)73)48(77)68-42(24-32-26-57-28-61-32)51(80)66-40(22-30-12-14-33(15-13-30)69(81)82)50(79)64-37(11-7-20-58-52(55)56)47(76)67-41(23-31-25-59-35-9-4-3-8-34(31)35)46(75)60-27-43(71)63-36(45(54)74)10-5-6-19-53/h3-4,8-9,12-15,25-26,28,36-42,59H,5-7,10-11,16-24,27,53H2,1-2H3,(H2,54,74)(H,57,61)(H,60,75)(H,62,70)(H,63,71)(H,64,79)(H,65,78)(H,66,80)(H,67,76)(H,68,77)(H,72,73)(H4,55,56,58)/t36-,37-,38-,39-,40+,41-,42-/m0/s1