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

Systemtic Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-3-oxidanyl-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[(2S)-2-[[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]ethyl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methylsulfanyl-1 Openeye Name: (4S)-5-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-hydroxy-1-[(2S)-2-[[2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-5-hydroxy-1-[(2S)-2-[[[2-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-[[[(2S)-1-[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxoethyl IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-5-hydroxy-1-[(2S)-2-[[2-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2- Traditional Name: (4S)-5-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-hydroxy-1-[(2S)-2-[[2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-keto-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-(methylthio)propyl]amino]-4-[[(2S)-1-[2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetyl]prolyl]amino]-5-keto-valeric acid Formula: C59H98N18O21S3 MolecularWeight: 1491.71242

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CS)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)N

InChI

InChI=1S/C59H98N18O21S3/c1-28(2)21-35(72-49(88)33(16-20-101-5)69-48(87)32(12-14-44(82)83)70-55(94)40-11-7-18-76(40)43(81)24-66-47(86)30(60)26-99)51(90)73-36(22-41(61)79)52(91)68-31(9-6-17-64-59(62)63)50(89)75-46(29(3)4)56(95)74-37(25-78)53(92)71-34(13-15-45(84)85)57(96)77-19-8-10-39(77)54(93)65-23-42(80)67-38(27-100)58(97)98/h28-40,46,78,99-100H,6-27,60H2,1-5H3,(H2,61,79)(H,65,93)(H,66,86)(H,67,80)(H,68,91)(H,69,87)(H,70,94)(H,71,92)(H,72,88)(H,73,90)(H,74,95)(H,75,89)(H,82,83)(H,84,85)(H,97,98)(H4,62,63,64)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1