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    Bombesin Tyr4

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: 67338-70-9, Bombesin, tyr(4)-, Bombesin, tyrosine(4)-, Bombesin, 4-l-tyrosine-, Mfcd00167516
    Molecular Formula
    C74H108N24O19S
    Molecular Weight
    1669.9  g/mol
    InChI Key
    INDKYGYVKJQGBR-MMJACTKGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-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]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide
    2.1.2 InChI
    InChI=1S/C74H108N24O19S/c1-7-37(4)61(73(117)91-45(62(78)106)24-26-118-6)98-71(115)52(29-41-32-81-35-86-41)89-59(105)34-85-72(116)60(36(2)3)97-63(107)38(5)87-69(113)51(28-40-31-83-44-12-9-8-11-43(40)44)96-68(112)49(19-22-55(76)101)94-70(114)53(30-56(77)102)90-58(104)33-84-64(108)50(27-39-14-16-42(99)17-15-39)95-65(109)46(13-10-25-82-74(79)80)92-67(111)48(18-21-54(75)100)93-66(110)47-20-23-57(103)88-47/h8-9,11-12,14-17,31-32,35-38,45-53,60-61,83,99H,7,10,13,18-30,33-34H2,1-6H3,(H2,75,100)(H2,76,101)(H2,77,102)(H2,78,106)(H,81,86)(H,84,108)(H,85,116)(H,87,113)(H,88,103)(H,89,105)(H,90,104)(H,91,117)(H,92,111)(H,93,110)(H,94,114)(H,95,109)(H,96,112)(H,97,107)(H,98,115)(H4,79,80,82)/t37?,38?,45-,46-,47?,48+,49-,50-,51-,52-,53-,60-,61-/m0/s1
    2.1.3 InChI Key
    INDKYGYVKJQGBR-MMJACTKGSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CCSC)C(=O)N)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(CC(=O)N)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
    2.1.5 Isomeric SMILES
    CCC(C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)C5CCC(=O)N5
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Bombesin, Tyr(4)-

    2. Bombesin, Tyrosine(4)-

    2.2.2 Depositor-Supplied Synonyms

    1. 67338-70-9

    2. Bombesin, Tyr(4)-

    3. Bombesin, Tyrosine(4)-

    4. Bombesin, 4-l-tyrosine-

    5. Mfcd00167516

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 1669.9 g/mol
    Molecular Formula C74H108N24O19S
    XLogP3-4.5
    Hydrogen Bond Donor Count24
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count52
    Exact Mass1668.79432849 g/mol
    Monoisotopic Mass1668.79432849 g/mol
    Topological Polar Surface Area732 Ų
    Heavy Atom Count118
    Formal Charge0
    Complexity3540
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1