(2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]piperidin-2-yl]carbonyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]-methyl-amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoyl]amino]ethanoyl-methyl-amino]-3-methyl-butanoyl]amino]-3-(4-methoxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]piperidin-2-yl]carbonyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]-methyl-amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoyl]amino]ethanoyl-methyl-amino]-3-methyl-butanoyl]amino]-3-(4-methoxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]piperidine-2-carbonyl]-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-tert-butoxy-4-oxo-butanoyl]-methyl-amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoyl]amino]acetyl]-methyl-amino]-3-methyl-butanoyl]amino]-3-(4-methoxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-piperidinyl]-oxomethyl]-methylamino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutyl]-methylamino]-3-methyl-1-oxopentyl]-methylamino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]-methylamino]-3-methyl-1-oxobutyl]amino]-3-(4-methoxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]piperidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pipecoloyl]-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-tert-butoxy-4-keto-butanoyl]-methyl-amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoyl]amino]acetyl]-methyl-amino]-3-methyl-butanoyl]amino]-3-(4-methoxyphenyl)propionic acid Formula: C61H102N10O14 MolecularWeight: 1199.52118

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)N(C)C(C(C)C)C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)O)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(CC(=O)OC(C)(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCCN2C(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)OC(C)(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H](C)N

InChI

InChI=1S/C61H102N10O14/c1-21-37(9)50(52(74)63-33-45(72)67(16)48(35(5)6)53(75)64-42(60(82)83)31-40-26-28-41(84-20)29-27-40)69(18)59(81)51(38(10)22-2)70(19)57(79)44(32-46(73)85-61(12,13)14)66(15)58(80)47(34(3)4)65-54(76)49(36(7)8)68(17)56(78)43-25-23-24-30-71(43)55(77)39(11)62/h26-29,34-39,42-44,47-51H,21-25,30-33,62H2,1-20H3,(H,63,74)(H,64,75)(H,65,76)(H,82,83)/t37-,38-,39-,42-,43-,44-,47-,48-,49-,50-,51-/m0/s1