(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]propanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]proline Formula: C53H90N18O17 MolecularWeight: 1251.3921

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)N3CCCC3C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N)O

InChI

InChI=1S/C53H90N18O17/c1-25(2)38(54)46(82)63-28(5)48(84)69-21-9-14-34(69)44(80)65-31(13-8-20-60-53(57)58)43(79)68-39(29(6)73)47(83)62-26(3)40(76)61-27(4)41(77)66-32(17-18-37(74)75)49(85)70-22-10-15-35(70)45(81)64-30(12-7-19-59-52(55)56)42(78)67-33(24-72)50(86)71-23-11-16-36(71)51(87)88/h25-36,38-39,72-73H,7-24,54H2,1-6H3,(H,61,76)(H,62,83)(H,63,82)(H,64,81)(H,65,80)(H,66,77)(H,67,78)(H,68,79)(H,74,75)(H,87,88)(H4,55,56,59)(H4,57,58,60)/t26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,38-,39-/m0/s1