(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propionic acid Formula: C52H91N19O14S4 MolecularWeight: 1334.65784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)CNC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)N

InChI

InChI=1S/C52H91N19O14S4/c1-25(2)18-31(43(77)68-34(24-89)50(84)85)63-37(72)19-61-42(76)29(10-6-14-58-51(54)55)64-44(78)32(22-87)66-40(74)27(5)62-46(80)35-12-8-16-70(35)48(82)30(11-7-15-59-52(56)57)65-45(79)33(23-88)67-47(81)36-13-9-17-71(36)49(83)39(26(3)4)69-38(73)20-60-41(75)28(53)21-86/h25-36,39,86-89H,6-24,53H2,1-5H3,(H,60,75)(H,61,76)(H,62,80)(H,63,72)(H,64,78)(H,65,79)(H,66,74)(H,67,81)(H,68,77)(H,69,73)(H,84,85)(H4,54,55,58)(H4,56,57,59)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,39-/m0/s1