(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-1-[[(2S)-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-1-[[(2S)-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]pyrrolidino]-1-benzyl-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]pentyl]carbamoyl]-4-hydroxy-4-keto-butyl]amino]-5-keto-valeric acid Formula: C54H78N12O17 MolecularWeight: 1167.26732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C54H78N12O17/c1-30(2)45(54(82)83)65-42(69)28-58-47(75)39(29-67)64-50(78)35(19-21-41(57)68)61-52(80)40-17-11-25-66(40)53(81)38(27-32-14-7-4-8-15-32)63-51(79)37(26-31-12-5-3-6-13-31)62-48(76)34(16-9-10-24-55)60-49(77)36(20-23-44(72)73)59-46(74)33(56)18-22-43(70)71/h3-8,12-15,30,33-40,45,67H,9-11,16-29,55-56H2,1-2H3,(H2,57,68)(H,58,75)(H,59,74)(H,60,77)(H,61,80)(H,62,76)(H,63,79)(H,64,78)(H,65,69)(H,70,71)(H,72,73)(H,82,83)/t33-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1