1-[9-Amino-17-(2-Amino-2-Oxoethyl)-22-Hydroxy-6-[(4-Hydroxyphenyl)Methyl]-2,5,8,16,19-Pentaoxo-3-(Phenylmethyl)11,12-Dithia-1,4,7,15,18-Pentazabicyclo[18.3.0]Tricosane-14-Carbonyl]-N-[1-[(2-Amino-2-Oxoethyl)Amino]-5-(Diaminomethylideneamino)-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
[CAS# 112935-96-3]

Identification

• Name: 1-[9-Amino-17-(2-Amino-2-Oxoethyl)-22-Hydroxy-6-[(4-Hydroxyphenyl)Methyl]-2,5,8,16,19-Pentaoxo-3-(Phenylmethyl)11,12-Dithia-1,4,7,15,18-Pentazabicyclo[18.3.0]Tricosane-14-Carbonyl]-N-[1-[(2-Amino-2-Oxoethyl)Amino]-5-(Diaminomethylideneamino)-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
• Synonyms: 1-[9-Amino-17-(2-Amino-2-Oxo-Ethyl)-22-Hydroxy-6-[(4-Hydroxyphenyl)Methyl]-2,5,8,16,19-Pentaoxo-3-(Phenylmethyl)11,12-Dithia-1,4,7,15,18-Pentazabicyclo[18.3.0]Tricosane-14-Carbonyl]-N-[1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Pyrrolidine-2-Carboxamide; 1-[[9-Amino-17-(2-Amino-2-Oxoethyl)-22-Hydroxy-6-[(4-Hydroxyphenyl)Methyl]-2,5,8,16,19-Pentaoxo-3-(Phenylmethyl)-11,12-Dithia-1,4,7,15,18-Pentazabicyclo[18.3.0]Tricosan-14-Yl]-Oxomethyl]-N-[1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-4-Guanidinobutyl]-2-Pyrrolidinecarboxamide; 1-[9-Amino-17-(2-Amino-2-Keto-Ethyl)-3-(Benzyl)-22-Hydroxy-6-(4-Hydroxybenzyl)-2,5,8,16,19-Pentaketo-11,12-Dithia-1,4,7,15,18-Pentazabicyclo[18.3.0]Tricosane-14-Carbonyl]-N-[1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₆H₆₄N₁₄O₁₂S₂
• Molecular Weight: 1069.22
• CAS Registry Number: 112935-96-3
• SMILES: C5=C(CC2NC(=O)C(NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C1N(CC(O)C1)C2=O)CC(=O)N)C(=O)N3C(CCC3)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC4=CC=C(O)C=C4)C=CC=C5
• InChI: 1S/C46H64N14O12S2/c47-28-22-73-74-23-33(45(72)59-15-5-9-34(59)42(69)54-29(8-4-14-52-46(50)51)39(66)53-20-37(49)64)58-41(68)31(19-36(48)63)56-43(70)35-18-27(62)21-60(35)44(71)32(17-24-6-2-1-3-7-24)57-40(67)30(55-38(28)65)16-25-10-12-26(61)13-11-25/h1-3,6-7,10-13,27-35,61-62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H,53,66)(H,54,69)(H,55,65)(H,56,70)(H,57,67)(H,58,68)(H4,50,51,52)
• InChIKey: ZYPHFYVLPCRMHN-UHFFFAOYSA-N

Properties

• Density: 1.616g/cm³ (Cal.)