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    Neobomb1 Ga-68

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 68ga-neobomb1, Ct627lwc6j, 1589488-43-6, Unii-ct627lwc6j
    Molecular Formula
    C77H107GaN18O18
    Molecular Weight
    1642.5  g/mol
    InChI Key
    UWISIFIKEPIDCZ-VZJFFOHOSA-K
    FDA UNII
    CT627LWC6J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    gallium;2-[4-[2-[[4-[[2-[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
    2.1.2 InChI
    InChI=1S/C77H110N18O18.Ga/c1-47(2)31-55(32-48(3)4)86-75(110)62(35-56-38-79-46-83-56)87-64(97)39-82-77(112)71(49(5)6)91-72(107)50(7)84-74(109)61(34-53-37-80-58-16-12-11-15-57(53)58)90-73(108)59(21-22-63(78)96)89-76(111)60(33-51-13-9-8-10-14-51)88-67(100)45-113-44-66(99)85-54-19-17-52(18-20-54)36-81-65(98)40-92-23-25-93(41-68(101)102)27-29-95(43-70(105)106)30-28-94(26-24-92)42-69(103)104;/h8-20,37-38,46-50,55,59-62,71,80H,21-36,39-45H2,1-7H3,(H2,78,96)(H,79,83)(H,81,98)(H,82,112)(H,84,109)(H,85,99)(H,86,110)(H,87,97)(H,88,100)(H,89,111)(H,90,108)(H,91,107)(H,101,102)(H,103,104)(H,105,106);/q;+3/p-3/t50-,59-,60+,61-,62-,71-;/m0./s1
    2.1.3 InChI Key
    UWISIFIKEPIDCZ-VZJFFOHOSA-K
    2.1.4 Canonical SMILES
    CC(C)CC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ga+3]
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(CC(C)C)CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ga+3]
    2.2 Other Identifiers
    2.2.1 UNII
    CT627LWC6J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 68ga-neobomb1

    2. Ct627lwc6j

    3. 1589488-43-6

    4. Unii-ct627lwc6j

    2.4 Create Date
    2019-02-05
    3 Chemical and Physical Properties
    Molecular Weight 1642.5 g/mol
    Molecular Formula C77H107GaN18O18
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count41
    Exact Mass1640.72665 g/mol
    Monoisotopic Mass1640.72665 g/mol
    Topological Polar Surface Area521 Ų
    Heavy Atom Count114
    Formal Charge0
    Complexity3060
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2