(3S)-3-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)-1-phenethyloxy-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)-1-phenethyloxy-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-3-hydroxy-3-oxo-1-phenethyloxycarbonyl-propyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]amino]-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxo-1-phenethyloxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxo-1-phenethyloxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-3-hydroxy-3-keto-1-phenethyloxycarbonyl-propyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]pentyl]amino]-2-keto-1-(4-sulfoxybenzyl)ethyl]amino]-4-keto-butyric acid Formula: C61H76N10O19S MolecularWeight: 1285.37674

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)OCCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)OCCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C61H76N10O19S/c1-3-5-15-45(68-58(82)47(29-38-20-24-41(25-21-38)90-91(86,87)88)70-60(84)49(31-53(75)76)67-51(73)34-64-55(79)43(62)28-37-18-22-40(72)23-19-37)56(80)65-35-52(74)66-48(30-39-33-63-44-17-11-10-14-42(39)44)59(83)69-46(16-6-4-2)57(81)71-50(32-54(77)78)61(85)89-27-26-36-12-8-7-9-13-36/h7-14,17-25,33,43,45-50,63,72H,3-6,15-16,26-32,34-35,62H2,1-2H3,(H,64,79)(H,65,80)(H,66,74)(H,67,73)(H,68,82)(H,69,83)(H,70,84)(H,71,81)(H,75,76)(H,77,78)(H,86,87,88)/t43-,45+,46+,47+,48+,49+,50+/m1/s1