(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]propionic acid Formula: C49H81N15O17 MolecularWeight: 1152.25774

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C49H81N15O17/c1-7-24(4)38(64-37(70)19-55-41(73)30(14-15-36(51)69)58-44(76)33(20-65)61-39(71)25(5)56-40(72)29(50)9-8-16-54-49(52)53)47(79)63-35(22-67)46(78)62-34(21-66)45(77)60-32(18-27-10-12-28(68)13-11-27)43(75)59-31(17-23(2)3)42(74)57-26(6)48(80)81/h10-13,23-26,29-35,38,65-68H,7-9,14-22,50H2,1-6H3,(H2,51,69)(H,55,73)(H,56,72)(H,57,74)(H,58,76)(H,59,75)(H,60,77)(H,61,71)(H,62,78)(H,63,79)(H,64,70)(H,80,81)(H4,52,53,54)/t24-,25-,26-,29-,30-,31-,32-,33-,34-,35-,38-/m0/s1