(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(3R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfinyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxida

Systemtic Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(3R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfinyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxida Openeye Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[(2R)-2-[[(1R)-1-[2-[[2-[[(1R)-1-[[(1R)-1-[[(1R)-2-[[(1R)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methylsulfinyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[[(3R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(3R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[(2R)-2-[[(1R)-1-[2-[[2-[[(1R)-1-[[(1R)-1-[[(1R)-2-[[(1R)-2-amino-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]-3-methylsulfinyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-acetyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-hydroxy-4-keto-butyl]amino]-5-keto-valeric acid Formula: C56H84N12O22S MolecularWeight: 1309.39836

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCC(=O)NC(CCS(=O)C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C

Isomeric SMILES

CCC[C@H](C(=O)C(=O)NCC(=O)N[C@H](CCS(=O)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CO)C(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C

InChI

InChI=1S/C56H84N12O22S/c1-8-10-32(61-53(86)39-11-9-21-68(39)56(89)45(28(4)5)67-54(87)44(27(2)3)66-50(83)34(17-19-42(75)76)62-48(81)33(59-29(6)70)16-18-41(73)74)46(79)55(88)58-25-40(72)60-35(20-22-91(7)90)49(82)64-37(24-43(77)78)52(85)63-36(23-30-12-14-31(71)15-13-30)51(84)65-38(26-69)47(57)80/h12-15,27-28,32-39,44-45,69,71H,8-11,16-26H2,1-7H3,(H2,57,80)(H,58,88)(H,59,70)(H,60,72)(H,61,86)(H,62,81)(H,63,85)(H,64,82)(H,65,84)(H,66,83)(H,67,87)(H,73,74)(H,75,76)(H,77,78)/t32-,33+,34+,35-,36-,37-,38-,39-,44+,45+,91?/m1/s1