(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[(2-oxidanylidene-1H-pyridin-3-yl)carbonylamino]pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-[(2-bromophenyl)sulfonylamino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[(2-oxidanylidene-1H-pyridin-3-yl)carbonylamino]pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-[(2-bromophenyl)sulfonylamino]propanoic acid Openeye Name: (2S)-3-[(2-bromophenyl)sulfonylamino]-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid CAS Name: (2S)-3-[(2-bromophenyl)sulfonylamino]-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-(2-oxo-1H-pyridin-3-yl)methyl]amino]pentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-3-[(2-bromophenyl)sulfonylamino]-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid Traditional Name: (2S)-3-[(2-bromophenyl)sulfonylamino]-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[(2-keto-1H-pyridine-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]prolyl]prolyl]amino]-4-methyl-pentanoyl]prolyl]amino]propionic acid Formula: C51H74BrN13O13S MolecularWeight: 1189.18156

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CNS(=O)(=O)C2=CC=CC=C2Br)C(=O)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C5=CC=CNC5=O

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CNS(=O)(=O)C4=CC=CC=C4Br)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C5=CC=CNC5=O

InChI

InChI=1S/C51H74BrN13O13S/c1-28(2)25-34(60-41(66)30(5)58-44(69)33(15-9-21-56-51(53)54)59-43(68)31-13-8-20-55-42(31)67)48(73)65-24-12-18-39(65)49(74)64-23-11-17-38(64)45(70)61-35(26-29(3)4)47(72)63-22-10-16-37(63)46(71)62-36(50(75)76)27-57-79(77,78)40-19-7-6-14-32(40)52/h6-8,13-14,19-20,28-30,33-39,57H,9-12,15-18,21-27H2,1-5H3,(H,55,67)(H,58,69)(H,59,68)(H,60,66)(H,61,70)(H,62,71)(H,75,76)(H4,53,54,56)/t30-,33-,34-,35-,36-,37-,38-,39-/m0/s1