Structural Complex
Chemical ID: A1C26
IUPAC Name: (4P,4'P)-5,5'-[(1E,36E)-3,35-dioxo-7,10,13,16,19,22,25,28,31-nonaoxa-4,34-diazaheptatriaconta-1,36-diene-1,37-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide}
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/c1[nH]cc(C(=O)NCc2ccccc2)c1-c1ccccc1)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c1[nH]cc(C(=O)NCc2ccccc2)c1-c1ccccc1
InChI: InChI=1S/C62H76N6O13/c69-57(23-21-55-59(51-17-9-3-10-18-51)53(47-65-55)61(71)67-45-49-13-5-1-6-14-49)63-25-27-73-29-31-75-33-35-77-37-39-79-41-43-81-44-42-80-40-38-78-36-34-76-32-30-74-28-26-64-58(70)24-22-56-60(52-19-11-4-12-20-52)54(48-66-56)62(72)68-46-50-15-7-2-8-16-50/h1-24,47-48,65-66H,25-46H2,(H,63,69)(H,64,70)(H,67,71)(H,68,72)/b23-21+,24-22+
InChI Key: OIZFXRURMDSGQJ-MBALSZOMSA-N
Physiochemical Descriptor:
Formula: C66 H74 Cl4 F4 N8 O15
Molecular weight: 1437.144
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 8
Rotatable Bonds: 46
Heavy Atoms: 97
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4P,4'P)-5,5'-[(1E,36E)-3,35-dioxo-7,10,13,16,19,22,25,28,31-nonaoxa-4,34-diazaheptatriaconta-1,36-diene-1,37-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide}
OpenEye OEToolkits 3.1.0.0 ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-5-[(~{E})-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(~{E})-3-[4-[[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]carbamoyl]-3-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrrol-2-yl]prop-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-prop-1-enyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrrole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[NH]cc(C(=O)NC(CC(N)=O)c3ccc(F)c(Cl)c3)c2c2ccc(Cl)cc2F)c1c1ccc(Cl)cc1F
InChI InChI 1.06 InChI=1S/C66H74Cl4F4N8O15/c67-43-3-5-45(53(73)35-43)63-47(65(87)81-57(37-59(75)83)41-1-7-51(71)49(69)33-41)39-79-55(63)9-11-61(85)77-13-15-89-17-19-91-21-23-93-25-27-95-29-31-97-32-30-96-28-26-94-24-22-92-20-18-90-16-14-78-62(86)12-10-56-64(46-6-4-44(68)36-54(46)74)48(40-80-56)66(88)82-58(38-60(76)84)42-2-8-52(72)50(70)34-42/h1-12,33-36,39-40,57-58,79-80H,13-32,37-38H2,(H2,75,83)(H2,76,84)(H,77,85)(H,78,86)(H,81,87)(H,82,88)/b11-9+,12-10+/t57-,58-/m0/s1
InChIKey InChI 1.06 RFKBBURQJLHJKG-VLMGOEMLSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6
SMILES CACTVS 3.385 NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(cc(c(c1)F)Cl)[C@@H](NC(=O)c2c(c([nH]c2)/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c3[nH]cc(c3c4c(cc(cc4)Cl)F)C(=O)N[C@H](c5cc(c(cc5)F)Cl)CC(=O)N)c6c(cc(cc6)Cl)F)CC(=O)N
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc4c(c(c[nH]4)C(=O)NC(CC(=O)N)c5ccc(c(c5)Cl)F)c6ccc(cc6F)Cl)Cl)F
Chemical Database Mapping
Database Reference ID
PubChem 178273440
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