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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide

C163H172Cl4N28O25 — CID 161343547

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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCc1cccc(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)CN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccccc3)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(C4CCNCC4)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.C36H41N5O6.C32H30Cl2N6O4.C31H36N6O4.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;1-23(2)31(33(43)34-40-39-30(47-34)20-27-16-12-13-25(5)19-27)37-29(42)21-41(28-17-10-7-11-18-28)35(44)32(24(3)4)38-36(45)46-22-26-14-8-6-9-15-26;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;1-19(2)28(30(40)31-36-35-26(41-31)16-21-8-6-7-20(3)15-21)34-25(38)18-37-24-10-5-4-9-23(24)29(33-17-27(37)39)22-11-13-32-14-12-22;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);6-19,23-24,31-32H,20-22H2,1-5H3,(H,37,42)(H,38,45);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-10,15,19,22,28,32H,11-14,16-18H2,1-3H3,(H,34,38);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;31-,32-;;28-;19-/m.0.00/s1
InChIKeyVMZOWGUQKUYLHT-ROTCGPKCSA-N
MW3065.15 g/mol
LogP22.07
Rot. Bonds52

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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 161343547) has the molecular formula C163H172Cl4N28O25 and a molecular weight of 3065.15 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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide
PubChem CID161343547
Molecular FormulaC163H172Cl4N28O25
Molecular Weight3065.15 g/mol
Exact Mass3061.18
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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCc1cccc(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)CN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccccc3)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(C4CCNCC4)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.C36H41N5O6.C32H30Cl2N6O4.C31H36N6O4.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;1-23(2)31(33(43)34-40-39-30(47-34)20-27-16-12-13-25(5)19-27)37-29(42)21-41(28-17-10-7-11-18-28)35(44)32(24(3)4)38-36(45)46-22-26-14-8-6-9-15-26;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;1-19(2)28(30(40)31-36-35-26(41-31)16-21-8-6-7-20(3)15-21)34-25(38)18-37-24-10-5-4-9-23(24)29(33-17-27(37)39)22-11-13-32-14-12-22;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);6-19,23-24,31-32H,20-22H2,1-5H3,(H,37,42)(H,38,45);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-10,15,19,22,28,32H,11-14,16-18H2,1-3H3,(H,34,38);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;31-,32-;;28-;19-/m.0.00/s1
InChIKeyVMZOWGUQKUYLHT-ROTCGPKCSA-N
XLogP22.07
TPSA707.89 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds52
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003065.15
LogP ≤ 522.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide with MolForge

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Related Compounds

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
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
CID 21355061
benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-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
CID 54423647
CID 159554810
CID 159554810
2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]acetamide;2-[benzyl(benzylcarbamoyl)amino]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-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-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)acetamide;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 161241995

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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide (CID 161343547) 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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide is 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)CN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c3ccccc3)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(C4CCNCC4)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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide?
The InChIKey is VMZOWGUQKUYLHT-ROTCGPKCSA-N. The full InChI is InChI=1S/C40H36Cl2N6O6.C36H41N5O6.C32H30Cl2N6O4.C31H36N6O4.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;1-23(2)31(33(43)34-40-39-30(47-34)20-27-16-12-13-25(5)19-27)37-29(42)21-41(28-17-10-7-11-18-28)35(44)32(24(3)4)38-36(45)46-22-26-14-8-6-9-15-26;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;1-19(2)28(30(40)31-36-35-26(41-31)16-21-8-6-7-20(3)15-21)34-25(38)18-37-24-10-5-4-9-23(24)29(33-17-27(37)39)22-11-13-32-14-12-22;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);6-19,23-24,31-32H,20-22H2,1-5H3,(H,37,42)(H,38,45);4-13,15,17,27,30H,14,16,35H2,1-3H3,(H,36,41);4-10,15,19,22,28,32H,11-14,16-18H2,1-3H3,(H,34,38);6-8,11,14,19H,4-5,9-10,12-13H2,1-3H3,(H,25,30)(H,26,33)/t;31-,32-;;28-;19-/m.0.00/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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 3065.15 g/mol, XLogP of 22.07, 52 rotatable bonds, 10 hydrogen bond donors, and 40 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;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;benzyl N-[(2S)-3-methyl-1-(N-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]anilino)-1-oxobutan-2-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-piperidin-4-yl-3H-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 161343547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).