2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide

C161H156Cl5F3N28O23 — CID 160606796

IUPAC2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccc(Cl)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc(C(F)(F)F)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)NC4(CCCC4)C3=O)C(C)C)o2)c1
InChIInChI=1S/C40H36Cl2N6O6.C33H30F3N5O4.C32H30Cl2N6O4.C32H31ClN6O4.C24H29N5O5/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25;1-19(2)29(31(44)32-40-39-27(45-32)16-21-8-6-7-20(3)15-21)38-26(42)18-41-25-10-5-4-9-24(25)30(37-17-28(41)43)22-11-13-23(14-12-22)33(34,35)36;1-17(2)27(29(42)31-39-38-26(44-31)14-19-8-6-7-18(3)13-19)36-25(41)16-40-24-12-11-20(33)15-22(24)28(37-30(35)32(40)43)21-9-4-5-10-23(21)34;1-18(2)27(29(41)31-38-37-26(43-31)16-20-8-6-7-19(3)15-20)35-25(40)17-39-24-10-5-4-9-23(24)28(36-30(34)32(39)42)21-11-13-22(33)14-12-21;1-14(2)19(20(31)21-28-27-18(34-21)12-16-8-6-7-15(3)11-16)25-17(30)13-29-22(32)24(26-23(29)33)9-4-5-10-24/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52);4-15,19,29H,16-18H2,1-3H3,(H,38,42);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;29-;;;19-/m.0..0/s1
InChIKeyREZAHRXXSISCOB-CJRLBFSUSA-N
MW3085.45 g/mol
LogP22.97
Rot. Bonds47

About 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide

2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 160606796) has the molecular formula C161H156Cl5F3N28O23 and a molecular weight of 3085.45 g/mol. Its IUPAC name is 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide
PubChem CID160606796
Molecular FormulaC161H156Cl5F3N28O23
Molecular Weight3085.45 g/mol
Exact Mass3081.03
IUPAC Name2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccc(Cl)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc(C(F)(F)F)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)NC4(CCCC4)C3=O)C(C)C)o2)c1
InChIInChI=1S/C40H36Cl2N6O6.C33H30F3N5O4.C32H30Cl2N6O4.C32H31ClN6O4.C24H29N5O5/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25;1-19(2)29(31(44)32-40-39-27(45-32)16-21-8-6-7-20(3)15-21)38-26(42)18-41-25-10-5-4-9-24(25)30(37-17-28(41)43)22-11-13-23(14-12-22)33(34,35)36;1-17(2)27(29(42)31-39-38-26(44-31)14-19-8-6-7-18(3)13-19)36-25(41)16-40-24-12-11-20(33)15-22(24)28(37-30(35)32(40)43)21-9-4-5-10-23(21)34;1-18(2)27(29(41)31-38-37-26(43-31)16-20-8-6-7-19(3)15-20)35-25(40)17-39-24-10-5-4-9-23(24)28(36-30(34)32(39)42)21-11-13-22(33)14-12-21;1-14(2)19(20(31)21-28-27-18(34-21)12-16-8-6-7-15(3)11-16)25-17(30)13-29-22(32)24(26-23(29)33)9-4-5-10-24/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52);4-15,19,29H,16-18H2,1-3H3,(H,38,42);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;29-;;;19-/m.0..0/s1
InChIKeyREZAHRXXSISCOB-CJRLBFSUSA-N
XLogP22.97
TPSA695.91 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003085.45
LogP ≤ 522.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide?
The IUPAC name of 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide (CID 160606796) is 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide?
The canonical SMILES for 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide is Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccc(Cl)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc(C(F)(F)F)cc4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)NC4(CCCC4)C3=O)C(C)C)o2)c1.
What is the InChIKey of 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide?
The InChIKey is REZAHRXXSISCOB-CJRLBFSUSA-N. The full InChI is InChI=1S/C40H36Cl2N6O6.C33H30F3N5O4.C32H30Cl2N6O4.C32H31ClN6O4.C24H29N5O5/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25;1-19(2)29(31(44)32-40-39-27(45-32)16-21-8-6-7-20(3)15-21)38-26(42)18-41-25-10-5-4-9-24(25)30(37-17-28(41)43)22-11-13-23(14-12-22)33(34,35)36;1-17(2)27(29(42)31-39-38-26(44-31)14-19-8-6-7-18(3)13-19)36-25(41)16-40-24-12-11-20(33)15-22(24)28(37-30(35)32(40)43)21-9-4-5-10-23(21)34;1-18(2)27(29(41)31-38-37-26(43-31)16-20-8-6-7-19(3)15-20)35-25(40)17-39-24-10-5-4-9-23(24)28(36-30(34)32(39)42)21-11-13-22(33)14-12-21;1-14(2)19(20(31)21-28-27-18(34-21)12-16-8-6-7-15(3)11-16)25-17(30)13-29-22(32)24(26-23(29)33)9-4-5-10-24/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52);4-15,19,29H,16-18H2,1-3H3,(H,38,42);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;29-;;;19-/m.0..0/s1.
What are the key properties of 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide?
2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 3085.45 g/mol, XLogP of 22.97, 47 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[3-amino-5-(4-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;benzyl N-[7-chloro-5-(2-chlorophenyl)-1-[2-[[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate;2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 160606796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).