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    Duocarmazine

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Duocarmazine, 1345681-58-4, Syd980, Duocarmazine [usan], Dy9hdn3i6s, Duocarmazine (usan)
    Molecular Formula
    C65H75ClN12O17
    Molecular Weight
    1331.8  g/mol
    InChI Key
    RFQYSAASDBNNDZ-UCGHAGIGSA-N
    FDA UNII
    DY9HDN3I6S
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
    2.1.2 InChI
    InChI=1S/C65H75ClN12O17/c1-39(2)57(73-63(88)93-32-31-92-29-26-77-53(81)20-21-54(77)82)60(85)72-48(9-6-22-68-62(67)87)59(84)69-44-14-10-41(11-15-44)38-94-64(89)74(4)23-24-75(25-28-91-30-27-79)65(90)95-51-33-50-56(55-40(3)7-5-8-47(51)55)43(34-66)35-78(50)61(86)49-37-76-36-45(16-19-52(76)71-49)70-58(83)42-12-17-46(80)18-13-42/h5,7-8,10-21,33,36-37,39,43,48,57,79-80H,6,9,22-32,34-35,38H2,1-4H3,(H,69,84)(H,70,83)(H,72,85)(H,73,88)(H3,67,68,87)/t43-,48+,57+/m1/s1
    2.1.3 InChI Key
    RFQYSAASDBNNDZ-UCGHAGIGSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=CC=C1)C(=CC3=C2C(CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO
    2.1.5 Isomeric SMILES
    CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO
    2.2 Other Identifiers
    2.2.1 UNII
    DY9HDN3I6S
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Duocarmazine

    2. 1345681-58-4

    3. Syd980

    4. Duocarmazine [usan]

    5. Dy9hdn3i6s

    6. Duocarmazine (usan)

    7. [(1s)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2s)-5-(carbamoylamino)-2-[[(2s)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-n-[2-(2-hydroxyethoxy)ethyl]carbamate

    8. Unii-dy9hdn3i6s

    9. Chembl4298143

    10. Schembl12286766

    11. Ex-a6324

    12. Hy-128957

    13. Cs-0102852

    14. D11511

    15. L-ornithinamide, N-((2-(2-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)ethoxy)ethoxy)carbonyl)-l-valyl-n5-(aminocarbonyl)-n-(4-(7-((((1s)-1-(chloromethyl)-2,3-dihydro-3-((6-((4-hydroxybenzoyl)amino)imidazo(1,2-a)pyridin-2-yl)carbonyl)-9-methyl-1h-benz(e)indol-5

    16. L-ornithinamide, N-((2-(2-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)ethoxy)ethoxy)carbonyl)-l-valyl-n5-(aminocarbonyl)-n-(4-(7-((((1s)-1-(chloromethyl)-2,3-dihydro-3-((6-((4-hydroxybenzoyl)amino)imidazo(1,2-a)pyridin-2-yl)carbonyl)-9-methyl-1h-benz(e)indol-5-yl)oxy)carbonyl)-12-hydroxy-4-methyl-3-oxo-2,10-dioxa-4,7-diazadodec-1-yl)phenyl)-

    2.4 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 1331.8 g/mol
    Molecular Formula C65H75ClN12O17
    XLogP34.2
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count34
    Exact Mass1330.5061667 g/mol
    Monoisotopic Mass1330.5061667 g/mol
    Topological Polar Surface Area374 Ų
    Heavy Atom Count95
    Formal Charge0
    Complexity2630
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1