(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-5-(Diaminomethylideneamino)-1-[(2S)-2-(Ethylcarbamoyl)Pyrrolidin-1-Yl]-1-Oxopentan-2-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]Amino]-3-Oxoprop-1-En-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-Hydroxy-1-Oxopropan-2-Yl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]-5-Oxopyrrolidine-2-Carboxamide
[CAS# 114681-52-6]

Identification

• Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-5-(Diaminomethylideneamino)-1-[(2S)-2-(Ethylcarbamoyl)Pyrrolidin-1-Yl]-1-Oxopentan-2-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]Amino]-3-Oxoprop-1-En-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-Hydroxy-1-Oxopropan-2-Yl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]-5-Oxopyrrolidine-2-Carboxamide
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[1-[[(1S)-1-[[(1S)-1-[(2S)-2-(Ethylcarbamoyl)Pyrrolidine-1-Carbonyl]-4-Guanidino-Butyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Vinylamino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(Hydroxymethyl)-2-Oxo-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]-5-Oxo-Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[1-[[[(1S)-1-[[[(1S)-1-[[(2S)-2-(Ethylcarbamoyl)-1-Pyrrolidinyl]-Oxomethyl]-4-Guanidinobutyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]Vinylamino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(Hydroxymethyl)-2-Oxoethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]-5-Oxo-2-Pyrrolidinecarboxamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-(Benzyl)-2-[1-[[(1S)-1-[[(1S)-1-[(2S)-2-(Ethylcarbamoyl)Pyrrolidine-1-Carbonyl]-4-Guanidino-Butyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Vinylamino]-2-Keto-Ethyl]Amino]-2-Keto-1-Methylol-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]-5-Keto-Pyrrolidine-2-Carboxamide
• Molecular Formula: C₅₆H₇₆N₁₆O₁₁
• Molecular Weight: 1149.32
• CAS Registry Number: 114681-52-6
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CC3=CN=C[NH]3)CC4=C[NH]C5=CC=CC=C45)CO)CC6=CC=CC=C6)=C)CC(C)C)CCCN=C(N)N)C(=O)NCC
• InChI: 1S/C56H76N16O11/c1-5-60-54(82)45-18-12-22-72(45)55(83)39(17-11-21-61-56(57)58)66-50(78)40(23-31(2)3)67-47(75)32(4)64-49(77)41(24-33-13-7-6-8-14-33)68-53(81)44(29-73)71-51(79)42(25-34-27-62-37-16-10-9-15-36(34)37)69-52(80)43(26-35-28-59-30-63-35)70-48(76)38-19-20-46(74)65-38/h6-10,13-16,27-28,30-31,38-45,62,73H,4-5,11-12,17-26,29H2,1-3H3,(H,59,63)(H,60,82)(H,64,77)(H,65,74)(H,66,78)(H,67,75)(H,68,81)(H,69,80)(H,70,76)(H,71,79)(H4,57,58,61)/t38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: CNKLBRNRTPHRBD-FKRLEHQTSA-N

Properties

• Density: 1.454g/cm³ (Cal.)