(phenylmethyl) (2S)-2-[[(2R)-2-[[(2R)-6-azanyl-2-[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanoylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]pent-4-enoate dihydrochloride

Systemtic Name: (phenylmethyl) (2S)-2-[[(2R)-2-[[(2R)-6-azanyl-2-[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanoylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]pent-4-enoate dihydrochloride Openeye Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[1-[2-(3-phenylpropoxy)-1-naphthyl]-2-naphthyl]oxy]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]pent-4-enoate dihydrochloride CAS Name: (2S)-2-[[(2R)-2-[[(2R)-6-amino-1-oxo-2-[[1-oxo-2-[[1-[2-(3-phenylpropoxy)-1-naphthalenyl]-2-naphthalenyl]oxy]ethyl]amino]hexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-pentenoic acid (phenylmethyl) ester dihydrochloride IUPAC Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate dihydrochloride Traditional Name: (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-phenylpropoxy)-1-naphthyl]-2-naphthoxy]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]pent-4-enoic acid benzyl ester dihydrochloride Formula: C55H65Cl2N7O7 MolecularWeight: 1007.0533

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Descriptors Computed from Structure

Canonical SMILES:

C=CCC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)COC2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)OCCCC6=CC=CC=C6.Cl.Cl

Isomeric SMILES

C=CC[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)COC2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)OCCCC6=CC=CC=C6.Cl.Cl

InChI

InChI=1S/C55H63N7O7.2ClH/c1-2-17-46(54(66)69-36-39-20-7-4-8-21-39)62-53(65)45(28-15-34-59-55(57)58)61-52(64)44(27-13-14-33-56)60-49(63)37-68-48-32-30-41-24-10-12-26-43(41)51(48)50-42-25-11-9-23-40(42)29-31-47(50)67-35-16-22-38-18-5-3-6-19-38;;/h2-12,18-21,23-26,29-32,44-46H,1,13-17,22,27-28,33-37,56H2,(H,60,63)(H,61,64)(H,62,65)(H4,57,58,59);2*1H/t44-,45-,46+;;/m1../s1