6-azanyl-2-[[2-[2-[[2-[[2-[[2-[2-[[2-[2-[2,6-bis(azanyl)hexanoylamino]propanoylamino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoic acid

Systemtic Name: 6-azanyl-2-[[2-[2-[[2-[[2-[[2-[2-[[2-[2-[2,6-bis(azanyl)hexanoylamino]propanoylamino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoic acid Openeye Name: 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid CAS Name: 6-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,6-diamino-1-oxohexyl)amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopentyl]amino]hexanoic acid IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid Traditional Name: 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid Formula: C49H85N15O13 MolecularWeight: 1092.2919

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C49H85N15O13/c1-6-28(4)40(64-39(68)25-57-43(71)35(22-27(2)3)61-41(69)29(5)58-42(70)32(52)12-7-9-19-50)47(75)63-37(26-65)46(74)62-36(23-30-15-17-31(66)18-16-30)44(72)56-24-38(67)59-33(14-11-21-55-49(53)54)45(73)60-34(48(76)77)13-8-10-20-51/h15-18,27-29,32-37,40,65-66H,6-14,19-26,50-52H2,1-5H3,(H,56,72)(H,57,71)(H,58,70)(H,59,67)(H,60,73)(H,61,69)(H,62,74)(H,63,75)(H,64,68)(H,76,77)(H4,53,54,55)