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N-[(2-{[3,4-bis({[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl})-6-hydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,?.0?,¹?]pentadecan-2-yl]oxy}-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-6-hydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,?.0?,¹?]pentadecan-3-yl)methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

AlkaPlorer ID: AK076427

Synonym: None

IUPAC Name: 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide

Structure

SMILES: N=C1N[C@@H]2O[C@@H]3NC(=N)N[C@]34[C@H]([C@H](CNC(=O)C3=CC(Br)=C(Br)N3)[C@@H](CNC(=O)C3=CC(Br)=C(Br)N3)[C@@H]4O[C@H]3[C@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@@H]4[C@]5(O)NC(=N)N[C@@H]5O[C@@H]5NC(=N)N[C@]453)[C@]2(O)N1

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InChI: InChI=1S/C44H46Br8N20O9/c45-13-1-17(61-25(13)49)29(73)57-5-9-11(7-59-31(75)19-3-15(47)27(51)63-19)23(41-21(9)43(77)35(67-39(55)71-43)80-33(41)65-37(53)69-41)79-24-12(8-60-32(76)20-4-16(48)28(52)64-20)10(6-58-30(74)18-2-14(46)26(50)62-18)22-42(24)34(66-38(54)70-42)81-36-44(22,78)72-40(56)68-36/h1-4,9-12,21-24,33-36,61-64,77-78H,5-8H2,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H3,53,65,69)(H3,54,66,70)(H3,55,67,71)(H3,56,68,72)/t9-,10-,11-,12-,21+,22+,23+,24+,33+,34+,35-,36-,41+,42+,43-,44-/m1/s1

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InChIKey: YJHWJTAJYZABEV-TXKCMVHWSA-N

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Properties Information

Molecule Weight: 1638.2150000000008

TPSA？: 439.35

MolLogP？: 1.3268800000000038

Number of H-Donors: 22

Number of H-Acceptors: 13

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information