2-[[2-[[2-[[2-[2-(1-adamantyl)ethanoylamino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[1-[2-[[1-[[1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]butanediamide

Systemtic Name: 2-[[2-[[2-[[2-[2-(1-adamantyl)ethanoylamino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[1-[2-[[1-[[1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]butanediamide Openeye Name: 2-[[2-[[2-[[2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[1-[2-[[1-[(1-carbamoyl-4-guanidino-butyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]butanediamide CAS Name: 2-[[2-[[2-[[2-[[2-(1-adamantyl)-1-oxoethyl]amino]-3-(4-ethoxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-N-[1-[2-[[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxobutan-2-yl]butanediamide IUPAC Name: 2-[[2-[[2-[[2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[1-[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]butanediamide Traditional Name: 2-[[2-[[2-[[2-[[2-(1-adamantyl)acetyl]amino]-3-p-phenetyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[1-[2-[[1-[(1-carbamoyl-4-guanidino-butyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]succinamide Formula: C62H94N16O11 MolecularWeight: 1239.51036

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OCC)NC(=O)CC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CCC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OCC)NC(=O)CC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C62H94N16O11/c1-5-42(59(88)78-24-12-17-48(78)57(86)74-44(16-11-23-70-61(67)68)53(82)73-43(52(64)81)15-10-22-69-60(65)66)72-55(84)47(30-49(63)79)76-58(87)51(35(3)4)77-56(85)46(28-36-13-8-7-9-14-36)75-54(83)45(29-37-18-20-41(21-19-37)89-6-2)71-50(80)34-62-31-38-25-39(32-62)27-40(26-38)33-62/h7-9,13-14,18-21,35,38-40,42-48,51H,5-6,10-12,15-17,22-34H2,1-4H3,(H2,63,79)(H2,64,81)(H,71,80)(H,72,84)(H,73,82)(H,74,86)(H,75,83)(H,76,87)(H,77,85)(H4,65,66,69)(H4,67,68,70)