(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C61H85N15O19 MolecularWeight: 1332.4167

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)N

InChI

InChI=1S/C61H85N15O19/c1-30(2)18-37(62)51(84)68-40(20-32-11-13-35(80)14-12-32)53(86)73-45(26-77)58(91)75-47(28-79)60(93)76-17-7-10-48(76)59(92)74-46(27-78)57(90)70-42(22-34-25-64-29-66-34)55(88)69-41(21-33-24-65-38-9-6-5-8-36(33)38)54(87)67-39(15-16-50(82)83)52(85)71-43(23-49(63)81)56(89)72-44(61(94)95)19-31(3)4/h5-6,8-9,11-14,24-25,29-31,37,39-48,65,77-80H,7,10,15-23,26-28,62H2,1-4H3,(H2,63,81)(H,64,66)(H,67,87)(H,68,84)(H,69,88)(H,70,90)(H,71,85)(H,72,89)(H,73,86)(H,74,92)(H,75,91)(H,82,83)(H,94,95)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1