(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-valeric acid Formula: C48H81N13O12S MolecularWeight: 1064.30164

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C48H81N13O12S/c1-8-28(6)39(61-42(67)31(16-17-37(50)63)56-45(70)36(25-62)60-40(65)30(49)23-29-13-10-9-11-14-29)46(71)54-24-38(64)55-34(21-26(2)3)43(68)57-32(18-20-74-7)41(66)59-35(22-27(4)5)44(69)58-33(47(72)73)15-12-19-53-48(51)52/h9-11,13-14,26-28,30-36,39,62H,8,12,15-25,49H2,1-7H3,(H2,50,63)(H,54,71)(H,55,64)(H,56,70)(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,72,73)(H4,51,52,53)/t28-,30-,31-,32-,33-,34-,35-,36-,39-/m0/s1