(3S)-3-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C45H71N11O15S MolecularWeight: 1038.17494

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C45H71N11O15S/c1-22(2)17-30(50-36(60)21-46)43(68)54-31(18-23(3)4)42(67)49-24(5)38(63)51-27(11-13-34(47)58)39(64)52-28(12-14-35(48)59)40(65)53-29(15-16-72-6)41(66)55-32(20-37(61)62)44(69)56-33(45(70)71)19-25-7-9-26(57)10-8-25/h7-10,22-24,27-33,57H,11-21,46H2,1-6H3,(H2,47,58)(H2,48,59)(H,49,67)(H,50,60)(H,51,63)(H,52,64)(H,53,65)(H,54,68)(H,55,66)(H,56,69)(H,61,62)(H,70,71)/t24-,27-,28-,29-,30-,31-,32-,33-/m0/s1