(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid Formula: C46H68N12O14 MolecularWeight: 1013.10412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N

InChI

InChI=1S/C46H68N12O14/c1-23(2)18-31(54-37(63)24(3)47)42(68)57-33(20-28-13-15-29(60)16-14-28)43(69)53-30(12-9-17-50-46(48)49)40(66)56-32(19-27-10-7-6-8-11-27)41(67)52-25(4)38(64)51-26(5)39(65)55-34(21-36(61)62)44(70)58-35(22-59)45(71)72/h6-8,10-11,13-16,23-26,30-35,59-60H,9,12,17-22,47H2,1-5H3,(H,51,64)(H,52,67)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,68)(H,58,70)(H,61,62)(H,71,72)(H4,48,49,50)/t24-,25-,26-,30-,31-,32-,33-,34-,35-/m0/s1