ISDA: 9NSO

A1B0Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B0Y

IUPAC Name: (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(34E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32-diazapentatriacont-34-en-35-yl]-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)c1cccc(-c2ccc(N3CCNCC3)c(NC(=O)c3ccccc3)c2)c1

InChI: InChI=1S/C65H81N7O13/c73-61(22-20-58-62(52-13-6-2-7-14-52)57(50-69-58)65(76)70-49-51-11-4-1-5-12-51)67-25-29-77-31-33-79-35-37-81-39-41-83-43-45-85-46-44-84-42-40-82-38-36-80-34-32-78-30-26-68-63(74)56-18-10-17-54(47-56)55-19-21-60(72-27-23-66-24-28-72)59(48-55)71-64(75)53-15-8-3-9-16-53/h1-22,47-48,50,66,69H,23-46,49H2,(H,67,73)(H,68,74)(H,70,76)(H,71,75)/b22-20+

InChI Key: WJTWIIRHJRKCTH-LSDHQDQOSA-N

Physiochemical Descriptor:

Formula: C71 H83 Cl2 F7 N8 O14

Molecular weight: 1476.359

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 6

Rotatable Bonds: 46

Heavy Atoms: 102

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(34E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32-diazapentatriacont-34-en-35-yl]-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-fluoranyl-3-[3-[[4-fluoranyl-2-(trifluoromethyl)phenyl]carbonylamino]-4-[(3~{R},5~{S})-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)N(C)C(C)C2)c(NC(=O)c2ccc(F)cc2C(F)(F)F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C71H83Cl2F7N8O14/c1-45-43-88(44-46(2)87(45)3)64-14-6-47(38-63(64)86-69(92)52-10-8-51(74)40-56(52)71(78,79)80)54-36-49(5-11-58(54)75)68(91)83-17-19-95-21-23-97-25-27-99-29-31-101-33-35-102-34-32-100-30-28-98-26-24-96-22-20-94-18-16-82-66(90)15-13-61-67(53-9-7-50(72)39-60(53)77)55(42-84-61)70(93)85-62(41-65(81)89)48-4-12-59(76)57(73)37-48/h4-15,36-40,42,45-46,62,84H,16-35,41,43-44H2,1-3H3,(H2,81,89)(H,82,90)(H,83,91)(H,85,93)(H,86,92)/b15-13+/t45-,46+,62-/m0/s1
InChIKey	InChI	1.06	PGMKFALUQKHOTK-AEIRQVAISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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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