tert-butyl N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]amino]-6-oxidanylidene-hexyl]carbamate

Systemtic Name: tert-butyl N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]amino]-6-oxidanylidene-hexyl]carbamate Openeye Name: tert-butyl N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(1S,2R)-1-[[(1R)-1-(acetamidomethylsulfanylmethyl)-2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-2-tert-butoxy-propyl]amino]-6-oxo-hexyl]carbamate CAS Name: N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylthio)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate Traditional Name: N-[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(1S,2R)-1-[[(1R)-1-[(acetamidomethylthio)methyl]-2-[[(1R,2R)-2-hydroxy-1-methylol-propyl]amino]-2-keto-ethyl]carbamoyl]-2-tert-butoxy-propyl]amino]-6-keto-hexyl]carbamic acid tert-butyl ester Formula: C64H94N12O14S2 MolecularWeight: 1319.63316

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CO)NC(=O)C(CSCNC(=O)C)NC(=O)C(C(C)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CSCNC(=O)C)NC(=O)C(CC4=CC=CC=C4)N)O

Isomeric SMILES

C[C@H]([C@@H](CO)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@@H](CC4=CC=CC=C4)N)O

InChI

InChI=1S/C64H94N12O14S2/c1-38(78)51(33-77)73-60(86)53(35-92-37-69-41(4)80)75-61(87)54(39(2)89-63(5,6)7)76-56(82)48(27-19-20-28-66-62(88)90-64(8,9)10)70-58(84)50(31-44-32-67-47-26-18-17-25-45(44)47)72-57(83)49(30-43-23-15-12-16-24-43)71-59(85)52(34-91-36-68-40(3)79)74-55(81)46(65)29-42-21-13-11-14-22-42/h11-18,21-26,32,38-39,46,48-54,67,77-78H,19-20,27-31,33-37,65H2,1-10H3,(H,66,88)(H,68,79)(H,69,80)(H,70,84)(H,71,85)(H,72,83)(H,73,86)(H,74,81)(H,75,87)(H,76,82)/t38-,39-,46-,48+,49+,50-,51-,52+,53+,54+/m1/s1