2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide

C138H154N26O29 — CID 158727469

IUPAC2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCOC(=O)CC[C@H]1NC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C1=O.COc1ccccc1C1=NCC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc5c(c4)OCO5)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(=O)N(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(C)C)C3=O)C(C)C)o2)c1
InChIInChI=1S/C33H31N5O6.C33H33N5O5.C24H30N6O6.C24H29N5O7.C24H31N5O5/c1-19(2)30(32(41)33-37-36-28(44-33)14-21-8-6-7-20(3)13-21)35-27(39)17-38-24-10-5-4-9-23(24)31(34-16-29(38)40)22-11-12-25-26(15-22)43-18-42-25;1-20(2)30(32(41)33-37-36-28(43-33)17-22-11-9-10-21(3)16-22)35-27(39)19-38-25-14-7-5-12-23(25)31(34-18-29(38)40)24-13-6-8-15-26(24)42-4;1-13(2)20(21(33)22-28-27-18(36-22)10-15-8-6-7-14(3)9-15)26-17(31)12-30-23(34)16(25-24(30)35)11-19(32)29(4)5;1-13(2)20(21(32)22-28-27-18(36-22)11-15-7-5-6-14(3)10-15)26-17(30)12-29-23(33)16(25-24(29)34)8-9-19(31)35-4;1-13(2)9-17-23(32)29(24(33)25-17)12-18(30)26-20(14(3)4)21(31)22-28-27-19(34-22)11-16-8-6-7-15(5)10-16/h4-13,15,19,30H,14,16-18H2,1-3H3,(H,35,39);5-16,20,30H,17-19H2,1-4H3,(H,35,39);6-9,13,16,20H,10-12H2,1-5H3,(H,25,35)(H,26,31);5-7,10,13,16,20H,8-9,11-12H2,1-4H3,(H,25,34)(H,26,30);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t2*30-;2*16-,20+;17-,20+/m00111/s1
InChIKeyIKROHPIPUHLUOX-FERFZRATSA-N
MW2640.90 g/mol
LogP12.21
Rot. Bonds50

About 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide

2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 158727469) has the molecular formula C138H154N26O29 and a molecular weight of 2640.90 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID158727469
Molecular FormulaC138H154N26O29
Molecular Weight2640.90 g/mol
Exact Mass2639.14
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCOC(=O)CC[C@H]1NC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C1=O.COc1ccccc1C1=NCC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc5c(c4)OCO5)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(=O)N(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(C)C)C3=O)C(C)C)o2)c1
InChIInChI=1S/C33H31N5O6.C33H33N5O5.C24H30N6O6.C24H29N5O7.C24H31N5O5/c1-19(2)30(32(41)33-37-36-28(44-33)14-21-8-6-7-20(3)13-21)35-27(39)17-38-24-10-5-4-9-23(24)31(34-16-29(38)40)22-11-12-25-26(15-22)43-18-42-25;1-20(2)30(32(41)33-37-36-28(43-33)17-22-11-9-10-21(3)16-22)35-27(39)19-38-25-14-7-5-12-23(25)31(34-18-29(38)40)24-13-6-8-15-26(24)42-4;1-13(2)20(21(33)22-28-27-18(36-22)10-15-8-6-7-14(3)9-15)26-17(31)12-30-23(34)16(25-24(30)35)11-19(32)29(4)5;1-13(2)20(21(32)22-28-27-18(36-22)11-15-7-5-6-14(3)10-15)26-17(30)12-29-23(33)16(25-24(29)34)8-9-19(31)35-4;1-13(2)9-17-23(32)29(24(33)25-17)12-18(30)26-20(14(3)4)21(31)22-28-27-19(34-22)11-16-8-6-7-15(5)10-16/h4-13,15,19,30H,14,16-18H2,1-3H3,(H,35,39);5-16,20,30H,17-19H2,1-4H3,(H,35,39);6-9,13,16,20H,10-12H2,1-5H3,(H,25,35)(H,26,31);5-7,10,13,16,20H,8-9,11-12H2,1-4H3,(H,25,34)(H,26,30);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t2*30-;2*16-,20+;17-,20+/m00111/s1
InChIKeyIKROHPIPUHLUOX-FERFZRATSA-N
XLogP12.21
TPSA713.32 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds50
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002640.90
LogP ≤ 512.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

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;2-(3-amino-5-methyl-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-(7-amino-9-methyl-6-oxo-7H-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-5-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[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-[(4S)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 157459438
N-[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide;2-[7-(dimethylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-1'-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
CID 159384578
CID 161002949
CID 161002949

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 158727469) is 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide is COC(=O)CC[C@H]1NC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C1=O.COc1ccccc1C1=NCC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CN=C(c4ccc5c(c4)OCO5)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(=O)N(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](CC(C)C)C3=O)C(C)C)o2)c1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is IKROHPIPUHLUOX-FERFZRATSA-N. The full InChI is InChI=1S/C33H31N5O6.C33H33N5O5.C24H30N6O6.C24H29N5O7.C24H31N5O5/c1-19(2)30(32(41)33-37-36-28(44-33)14-21-8-6-7-20(3)13-21)35-27(39)17-38-24-10-5-4-9-23(24)31(34-16-29(38)40)22-11-12-25-26(15-22)43-18-42-25;1-20(2)30(32(41)33-37-36-28(43-33)17-22-11-9-10-21(3)16-22)35-27(39)19-38-25-14-7-5-12-23(25)31(34-18-29(38)40)24-13-6-8-15-26(24)42-4;1-13(2)20(21(33)22-28-27-18(36-22)10-15-8-6-7-14(3)9-15)26-17(31)12-30-23(34)16(25-24(30)35)11-19(32)29(4)5;1-13(2)20(21(32)22-28-27-18(36-22)11-15-7-5-6-14(3)10-15)26-17(30)12-29-23(33)16(25-24(29)34)8-9-19(31)35-4;1-13(2)9-17-23(32)29(24(33)25-17)12-18(30)26-20(14(3)4)21(31)22-28-27-19(34-22)11-16-8-6-7-15(5)10-16/h4-13,15,19,30H,14,16-18H2,1-3H3,(H,35,39);5-16,20,30H,17-19H2,1-4H3,(H,35,39);6-9,13,16,20H,10-12H2,1-5H3,(H,25,35)(H,26,31);5-7,10,13,16,20H,8-9,11-12H2,1-4H3,(H,25,34)(H,26,30);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t2*30-;2*16-,20+;17-,20+/m00111/s1.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 2640.90 g/mol, XLogP of 12.21, 50 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N,N-dimethyl-2-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]acetamide;2-[5-(2-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;methyl 3-[(4R)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoate;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 158727469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).