name of abarelix

abarelix

formula | C_72H_95ClN_14O_14 name | abarelix IUPAC name | (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide mass fractions | C (carbon) 61.1% | Cl (chlorine) 2.5% | H (hydrogen) 6.76% | N (nitrogen) 13.8% | O (oxygen) 15.8%

Draw the Lewis structure of abarelix. Start by drawing the overall structure of the molecule, ignoring potential double and triple bonds: Count the total valence electrons of the carbon (n_C, val = 4), chlorine (n_Cl, val = 7), hydrogen (n_H, val = 1), nitrogen (n_N, val = 5), and oxygen (n_O, val = 6) atoms: 72 n_C, val + n_Cl, val + 95 n_H, val + 14 n_N, val + 14 n_O, val = 544 Calculate the number of electrons needed to completely fill the valence shells for carbon (n_C, full = 8), chlorine (n_Cl, full = 8), hydrogen (n_H, full = 2), nitrogen (n_N, full = 8), and oxygen (n_O, full = 8): 72 n_C, full + n_Cl, full + 95 n_H, full + 14 n_N, full + 14 n_O, full = 998 Subtracting these two numbers shows that 998 - 544 = 454 bonding electrons are needed. Each bond has two electrons, so in addition to the 201 bonds already present in the diagram add 26 bonds. To minimize formal charge oxygen wants 2 bonds, nitrogen wants 3 bonds, and carbon wants 4 bonds. Identify the atoms that want additional bonds and the number of electrons remaining on each atom: Fill in the 26 bonds by pairing electrons between adjacent highlighted atoms. Note that the six atom rings are aromatic, so that the single and double bonds may be rearranged: Answer: | |

molar mass | 1416.1 g/mol phase | liquid (at STP)

predicted LogP hydrophobicity | 2.84 predicted LogS | -5.58

approval status | approved | biotech | investigational | withdrawn drug categories | anti-testosterone agent | antineoplastic agent dosage forms | intramuscular: injection, powder, for suspension

brand names | plenaxis | plenaxis (praecis pharmaceuticals)

CAS number | 183552-38-7 PubChem CID number | 16131215 PubChem SID number | 12015126 SMILES identifier | CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N(C)C(=O)C(CO)NC(=O)C(CC1=CN=CC=C1)NC(=O)C(CC1=CC=C(Cl)C=C1)NC(=O)C(CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O InChI identifier | InChI=1/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9, 12, 14-16, 19-29, 33, 39, 41-43, 53-61, 77, 88, 90H, 10-11, 13, 17-18, 30-32, 34-38, 40H2, 1-7H3, (H2, 74, 91)(H2, 75, 92)(H, 78, 98)(H, 79, 89)(H, 80, 93)(H, 81, 97)(H, 82, 94)(H, 83, 95)(H, 84, 99)(H, 85, 96)/t43-, 53+, 54+, 55-, 56-, 57-, 58-, 59+, 60+, 61+/m1/s1/f/h78-85H, 74-75H2 InChI key | AIWRTTMUVOZGPW-KQDVSHLIDU