(2S)-N-(2-Aminoacetyl)-2-[[(3R)-1-Chloro-6-(Diaminomethylideneamino)-2-Oxohexan-3-Yl]-[2-[(1S,9S)-6,10-Dioxo-9-[Phenyl-(Phenylmethylamino)Methyl]-4,7,8,9-Tetrahydro-1H-Pyridazino[1,2-a]Diazepin-1-Yl]Acetyl]Amino]-3-Methylbutanamide
[CAS# 141650-30-8]

Identification

• Name: (2S)-N-(2-Aminoacetyl)-2-[[(3R)-1-Chloro-6-(Diaminomethylideneamino)-2-Oxohexan-3-Yl]-[2-[(1S,9S)-6,10-Dioxo-9-[Phenyl-(Phenylmethylamino)Methyl]-4,7,8,9-Tetrahydro-1H-Pyridazino[1,2-a]Diazepin-1-Yl]Acetyl]Amino]-3-Methylbutanamide
• Synonyms: (2S)-N-(2-Aminoacetyl)-2-[[(1R)-1-(2-Chloroacetyl)-4-Guanidino-Butyl]-[2-[(1S,9S)-6,10-Dioxo-9-[Phenyl-(Phenylmethylamino)Methyl]-4,7,8,9-Tetrahydro-1H-Pyridazino[1,2-A]Diazepin-1-Yl]Acetyl]Amino]-3-Methyl-Butanamide; (2S)-N-(2-Amino-1-Oxoethyl)-2-[[(1R)-1-(2-Chloro-1-Oxoethyl)-4-Guanidinobutyl]-[2-[(1S,9S)-6,10-Dioxo-9-[Phenyl-(Phenylmethylamino)Methyl]-4,7,8,9-Tetrahydro-1H-Pyridazino[1,2-A]Diazepin-1-Yl]-1-Oxoethyl]Amino]-3-Methylbutanamide; (2S)-2-[[2-[(1S,9S)-9-[(Benzylamino)-Phenyl-Methyl]-6,10-Diketo-4,7,8,9-Tetrahydro-1H-Pyridazino[1,2-A]Diazepin-1-Yl]Acetyl]-[(1R)-1-(2-Chloroacetyl)-4-Guanidino-Butyl]Amino]-N-Glycyl-3-Methyl-Butyramide
• Molecular Formula: C₃₉H₅₂ClN₉O₆
• Molecular Weight: 778.35
• CAS Registry Number: 141650-30-8
• SMILES: [C@H]2(CCC(=O)N1N([C@@H](CC(=O)N([C@@H](C(C)C)C(=O)NC(=O)CN)[C@H](CCCN=C(N)N)C(=O)CCl)C=CC1)C2=O)C(NCC3=CC=CC=C3)C4=CC=CC=C4
• InChI: 1S/C39H52ClN9O6/c1-25(2)36(37(54)46-32(51)23-41)48(30(31(50)22-40)16-9-19-44-39(42)43)34(53)21-28-15-10-20-47-33(52)18-17-29(38(55)49(28)47)35(27-13-7-4-8-14-27)45-24-26-11-5-3-6-12-26/h3-8,10-15,25,28-30,35-36,45H,9,16-24,41H2,1-2H3,(H4,42,43,44)(H,46,51,54)/t28-,29+,30-,35?,36+/m1/s1
• InChIKey: UDECRCRDXDVMFB-JUMHEGQASA-N

Properties

• Density: 1.36g/cm³ (Cal.)