tert-butyl N-[(2S,3S)-1-[2-[[(2S)-2-azanyl-5-oxidanylidene-5-piperidin-1-yl-pentanoyl]amino]ethanoyl-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]amino]pentanoyl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S,3S)-1-[2-[[(2S)-2-azanyl-5-oxidanylidene-5-piperidin-1-yl-pentanoyl]amino]ethanoyl-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]amino]pentanoyl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S,2S)-1-[[2-[[(2S)-2-amino-5-oxo-5-(1-piperidyl)pentanoyl]amino]acetyl]-[(2S)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]-5-guanidino-pentanoyl]carbamoyl]-2-methyl-butyl]carbamate CAS Name: N-[(2S,3S)-1-[[2-[[(2S)-2-amino-1,5-dioxo-5-(1-piperidinyl)pentyl]amino]-1-oxoethyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]-1-oxopentyl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate Traditional Name: N-[(1S,2S)-1-[[2-[[(2S)-2-amino-5-keto-5-piperidino-pentanoyl]amino]acetyl]-[(2S)-2-[(1,4-diketo-2,3-dihydrophthalazin-6-yl)amino]-5-guanidino-pentanoyl]carbamoyl]-2-methyl-butyl]carbamic acid tert-butyl ester Formula: C37H57N11O9 MolecularWeight: 799.91678

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(C(=O)CNC(=O)C(CCC(=O)N1CCCCC1)N)C(=O)C(CCCN=C(N)N)NC2=CC3=C(C=C2)C(=O)NNC3=O)NC(=O)OC(C)(C)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N(C(=O)CNC(=O)[C@H](CCC(=O)N1CCCCC1)N)C(=O)[C@H](CCCN=C(N)N)NC2=CC3=C(C=C2)C(=O)NNC3=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C37H57N11O9/c1-6-21(2)29(44-36(56)57-37(3,4)5)34(55)48(28(50)20-42-32(53)25(38)14-15-27(49)47-17-8-7-9-18-47)33(54)26(11-10-16-41-35(39)40)43-22-12-13-23-24(19-22)31(52)46-45-30(23)51/h12-13,19,21,25-26,29,43H,6-11,14-18,20,38H2,1-5H3,(H,42,53)(H,44,56)(H,45,51)(H,46,52)(H4,39,40,41)/t21-,25-,26-,29-/m0/s1