1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl

Systemtic Name: 1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl Openeye Name: 1-[(2S)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1R)-2-[[(1R)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pyrrolidine-2-carboxylic acid CAS Name: 1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxo-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopyrrolidine-2-carboxylic acid Traditional Name: 1-[(2S)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1R)-2-[[(1R)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]pentyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-5-keto-proline Formula: C52H86N16O18S2 MolecularWeight: 1287.46564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C2CCCN2N3C(CCC3=O)C(=O)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2N3C(CCC3=O)C(=O)O)O

InChI

InChI=1S/C52H86N16O18S2/c1-25(2)21-31(62-48(81)35-12-8-20-67(35)68-36(50(83)84)14-16-38(68)71)49(82)66-19-7-11-34(66)47(80)61-30(22-39(72)73)44(77)63-33(24-88)46(79)64-32(23-87)45(78)59-28(10-6-18-57-52(55)56)41(74)60-29(13-15-37(54)70)42(75)58-27(9-4-5-17-53)43(76)65-40(26(3)69)51(85)86/h25-36,40,69,87-88H,4-24,53H2,1-3H3,(H2,54,70)(H,58,75)(H,59,78)(H,60,74)(H,61,80)(H,62,81)(H,63,77)(H,64,79)(H,65,76)(H,72,73)(H,83,84)(H,85,86)(H4,55,56,57)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36?,40+/m1/s1