2-[[2-[[6-azanyl-2-[2-[[2-[[2-[2-[2-[(2-azanyl-4-methyl-pentanoyl)amino]propanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: 2-[[2-[[6-azanyl-2-[2-[[2-[[2-[2-[2-[(2-azanyl-4-methyl-pentanoyl)amino]propanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[2-[2-[(2-amino-4-methyl-pentanoyl)amino]propanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methyl-1-oxopentyl)amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[2-[2-[(2-amino-4-methyl-pentanoyl)amino]propanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C46H79N13O11 MolecularWeight: 990.19996

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H79N13O11/c1-24(2)20-31(48)40(64)54-27(7)38(62)53-28(8)39(63)59-37(26(5)6)44(68)57-34(21-25(3)4)41(65)52-23-36(61)55-32(12-9-10-18-47)42(66)56-33(13-11-19-51-46(49)50)43(67)58-35(45(69)70)22-29-14-16-30(60)17-15-29/h14-17,24-28,31-35,37,60H,9-13,18-23,47-48H2,1-8H3,(H,52,65)(H,53,62)(H,54,64)(H,55,61)(H,56,66)(H,57,68)(H,58,67)(H,59,63)(H,69,70)(H4,49,50,51)