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

Systemtic Name: (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-valeric acid Formula: C48H75N11O16S MolecularWeight: 1094.2382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C48H75N11O16S/c1-7-10-29(42(69)55-32(21-60)44(71)53-30(39(50)66)19-25-12-14-26(61)15-13-25)52-45(72)34-11-9-18-59(34)48(75)33(22-76)56-41(68)28(8-2)51-46(73)37(23(3)4)58-47(74)38(24(5)6)57-43(70)31(20-36(64)65)54-40(67)27(49)16-17-35(62)63/h12-15,23-24,27-34,37-38,60-61,76H,7-11,16-22,49H2,1-6H3,(H2,50,66)(H,51,73)(H,52,72)(H,53,71)(H,54,67)(H,55,69)(H,56,68)(H,57,70)(H,58,74)(H,62,63)(H,64,65)/t27-,28-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1