(2S)-2-[3-[2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[2-[2-[[1-(4-methoxyphenyl)-2-sulfanyl-ethyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylsulfanyl]propanoylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[3-[2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[2-[2-[[1-(4-methoxyphenyl)-2-sulfanyl-ethyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylsulfanyl]propanoylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[3-[2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[[1-(4-methoxyphenyl)-2-sulfanyl-ethyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]sulfanylpropanoylamino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[3-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[[2-mercapto-1-(4-methoxyphenyl)ethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]thio]-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[3-[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]sulfanylpropanoylamino]-4-methylpentanoic acid Traditional Name: (2S)-2-[3-[[2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[[2-mercapto-1-(4-methoxyphenyl)ethyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]thio]propanoylamino]-4-methyl-valeric acid Formula: C51H71N11O13S2 MolecularWeight: 1110.30534

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)CCSC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)CNC(=O)CNC(CS)C3=CC=C(C=C3)OC

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)CCSC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(CS)C3=CC=C(C=C3)OC

InChI

InChI=1S/C51H71N11O13S2/c1-30(2)22-39(50(73)74)58-42(65)19-21-77-45(68)27-57-46(69)37(23-31-8-5-4-6-9-31)61-47(70)36(10-7-20-54-51(52)53)60-48(71)38(24-32-11-15-34(64)16-12-32)62-49(72)40(28-63)59-44(67)26-56-43(66)25-55-41(29-76)33-13-17-35(75-3)18-14-33/h4-6,8-9,11-18,30,36-41,55,63-64,76H,7,10,19-29H2,1-3H3,(H,56,66)(H,57,69)(H,58,65)(H,59,67)(H,60,71)(H,61,70)(H,62,72)(H,73,74)(H4,52,53,54)/t36-,37-,38-,39-,40-,41?/m0/s1