(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[3-oxidanylidene-2-(phenylmethyl)butanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[3-oxidanylidene-2-(phenylmethyl)butanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-benzyl-3-oxo-butanoyl)amino]hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[1,3-dioxo-2-(phenylmethyl)butyl]amino]-1-oxohexyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-benzyl-3-oxobutanoyl)amino]hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-benzyl-3-keto-butanoyl)amino]hexanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-valeric acid Formula: C45H72N12O13S MolecularWeight: 1021.19078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)C(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C45H72N12O13S/c1-25(2)21-33(39(64)51-24-36(60)52-32(44(69)70)14-10-19-50-45(48)49)56-41(66)30(15-16-35(47)59)54-42(67)31(17-20-71-4)55-43(68)34(23-37(61)62)57-40(65)29(13-8-9-18-46)53-38(63)28(26(3)58)22-27-11-6-5-7-12-27/h5-7,11-12,25,28-34H,8-10,13-24,46H2,1-4H3,(H2,47,59)(H,51,64)(H,52,60)(H,53,63)(H,54,67)(H,55,68)(H,56,66)(H,57,65)(H,61,62)(H,69,70)(H4,48,49,50)/t28?,29-,30-,31-,32-,33-,34-/m0/s1