(4S)-4-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxi

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxi Openeye Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butanoyl]prolyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C61H101N15O16 MolecularWeight: 1300.54554

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C61H101N15O16/c1-11-34(9)48(74-52(83)40(26-31(3)4)69-50(81)37(62)28-36-18-14-13-15-19-36)57(88)71-42(29-45(63)78)59(90)76-25-17-21-44(76)55(86)67-38(22-23-46(79)80)51(82)70-41(27-32(5)6)53(84)75-49(35(10)12-2)58(89)73-47(33(7)8)56(87)72-43(30-77)54(85)68-39(60(91)92)20-16-24-66-61(64)65/h13-15,18-19,31-35,37-44,47-49,77H,11-12,16-17,20-30,62H2,1-10H3,(H2,63,78)(H,67,86)(H,68,85)(H,69,81)(H,70,82)(H,71,88)(H,72,87)(H,73,89)(H,74,83)(H,75,84)(H,79,80)(H,91,92)(H4,64,65,66)/t34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1