(4S)-4-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-acetamido-4-methyl-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-1-methyl-ethyl]carbamoyl]pentyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C53H84N12O15 MolecularWeight: 1129.30546

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@](C)(CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C

InChI

InChI=1S/C53H84N12O15/c1-27(2)20-37(44(55)72)61-50(78)41(26-66)64-45(73)30(7)57-52(80)53(9,24-32-25-56-34-15-11-10-14-33(32)34)65-51(79)35(16-12-13-19-54)59-49(77)40(23-43(70)71)63-48(76)39(22-29(5)6)62-46(74)36(17-18-42(68)69)60-47(75)38(21-28(3)4)58-31(8)67/h10-11,14-15,25,27-30,35-41,56,66H,12-13,16-24,26,54H2,1-9H3,(H2,55,72)(H,57,80)(H,58,67)(H,59,77)(H,60,75)(H,61,78)(H,62,74)(H,63,76)(H,64,73)(H,65,79)(H,68,69)(H,70,71)/t30-,35-,36-,37-,38-,39-,40-,41-,53+/m0/s1