(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-6-[2-[2-(6-aminopurin-9-yl)ethanoyl-(2-azanylethyl)amino]ethanoylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-6-[2-[2-(6-aminopurin-9-yl)ethanoyl-(2-azanylethyl)amino]ethanoylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-6-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-6-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-6-[[2-[(2-adenin-9-ylacetyl)-(2-aminoethyl)amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C52H84N20O10 MolecularWeight: 1149.35136

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)CN(CCN)C(=O)CN1C=NC2=C1N=CN=C2N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CN(CCN)C(=O)CN1C=NC2=C1N=CN=C2N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C

InChI

InChI=1S/C52H84N20O10/c1-6-31(4)41(50(81)82)70-49(80)37(24-30(2)3)69-47(78)34(16-10-11-20-59-39(74)26-71(23-19-53)40(75)27-72-29-64-42-43(54)62-28-63-44(42)72)66-45(76)35(17-12-21-60-51(55)56)67-46(77)36(18-13-22-61-52(57)58)68-48(79)38(65-32(5)73)25-33-14-8-7-9-15-33/h7-9,14-15,28-31,34-38,41H,6,10-13,16-27,53H2,1-5H3,(H,59,74)(H,65,73)(H,66,76)(H,67,77)(H,68,79)(H,69,78)(H,70,80)(H,81,82)(H2,54,62,63)(H4,55,56,60)(H4,57,58,61)/t31-,34-,35-,36-,37-,38-,41-/m0/s1