ISDA: 9NSN

A1B0X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B0X

IUPAC Name: N-{(1P)-5'-({(26E)-27-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-25-oxo-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-26-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC=C(C(=O)Nc2cc(-c3cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c4[nH]cc(C(=O)NCc5ccccc5)c4-c4ccccc4)c3)ccc2N2CCNCC2)C=N1

InChI: InChI=1S/C60H72N8O12/c69-55(19-16-52-57(46-10-5-2-6-11-46)51(44-64-52)60(73)66-42-45-8-3-1-4-9-45)62-22-26-74-28-30-76-32-34-78-36-38-80-39-37-79-35-33-77-31-29-75-27-23-63-58(71)49-13-7-12-47(40-49)48-14-17-54(68-24-20-61-21-25-68)53(41-48)67-59(72)50-15-18-56(70)65-43-50/h1-17,19,40-41,43-44,61,64H,18,20-39,42H2,(H,62,69)(H,63,71)(H,66,73)(H,67,72)/b19-16+

InChI Key: YRCYTYMYCBVQJH-KNTRCKAVSA-N

Physiochemical Descriptor:

Formula: C66 H75 Cl2 F6 N9 O13

Molecular weight: 1387.251

Hydrogen Bond Acceptor: 15

Hydrogen Bond Donor: 6

Rotatable Bonds: 40

Heavy Atoms: 96

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{(1P)-5'-({(26E)-27-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-25-oxo-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-26-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[5-[5-[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]ethylcarbamoyl]-2-fluoranyl-phenyl]-2-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-5-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)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC(C)N(C)C(C)C3)c(NC(=O)C=3C=NC(=O)CC=3C(F)(F)F)c2)c1c1ccc(Cl)cc1F
InChI	InChI	1.06	InChI=1S/C66H75Cl2F6N9O13/c1-40-38-83(39-41(2)82(40)3)58-12-6-42(32-57(58)81-64(88)48-36-79-61(86)34-50(48)66(72,73)74)47-30-44(5-9-52(47)69)63(87)77-15-17-91-19-21-93-23-25-95-27-29-96-28-26-94-24-22-92-20-18-90-16-14-76-60(85)13-11-55-62(46-8-7-45(67)33-54(46)71)49(37-78-55)65(89)80-56(35-59(75)84)43-4-10-53(70)51(68)31-43/h4-13,30-33,36-37,40-41,56,78H,14-29,34-35,38-39H2,1-3H3,(H2,75,84)(H,76,85)(H,77,87)(H,80,89)(H,81,88)/b13-11+/t40-,41+,56-/m0/s1
InChIKey	InChI	1.06	KZMCNBGJMHJDSL-DUFOJSKJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl

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