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

C138H153ClN28O23 — CID 157459438

IUPAC2-[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
SMILESCC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)CCc4ccccc43)C(C)C)o2)c1.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@@H](NC(=O)CN3C(=O)N[C@@H](CC(C)C)C3=O)C(C)C)o2)c1
InChIInChI=1S/C32H31ClN6O4.C28H30N6O6.C27H30N6O4.C27H31N5O4.C24H31N5O5/c1-18(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)24(25(36)27-33-32-23(40-27)9-17-7-5-6-15(3)8-17)31-22(35)12-34-19-11-21-20(38-13-39-21)10-18(19)16(4)30-26(29)28(34)37;1-15(2)23(24(35)26-32-31-22(37-26)13-18-9-7-8-16(3)12-18)30-21(34)14-33-20-11-6-5-10-19(20)17(4)29-25(28)27(33)36;1-16(2)24(25(34)26-31-30-23(36-26)14-18-8-6-7-17(3)13-18)29-22(33)15-32-21-10-5-4-9-19(21)11-12-20(28)27(32)35;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/h4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);5-12,15,23,25H,13-14,28H2,1-4H3,(H,30,34);4-10,13,16,20,24H,11-12,14-15,28H2,1-3H3,(H,29,33);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t;;;;17-,20-/m....0/s1
InChIKeyBTTDPPNLXPGQIS-RMVNZGNYSA-N
MW2607.37 g/mol
LogP13.57
Rot. Bonds43

About 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

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 (PubChem CID 157459438) has the molecular formula C138H153ClN28O23 and a molecular weight of 2607.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157459438
Molecular FormulaC138H153ClN28O23
Molecular Weight2607.37 g/mol
Exact Mass2605.14
IUPAC Name2-[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
SMILESCC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)CCc4ccccc43)C(C)C)o2)c1.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@@H](NC(=O)CN3C(=O)N[C@@H](CC(C)C)C3=O)C(C)C)o2)c1
InChIInChI=1S/C32H31ClN6O4.C28H30N6O6.C27H30N6O4.C27H31N5O4.C24H31N5O5/c1-18(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)24(25(36)27-33-32-23(40-27)9-17-7-5-6-15(3)8-17)31-22(35)12-34-19-11-21-20(38-13-39-21)10-18(19)16(4)30-26(29)28(34)37;1-15(2)23(24(35)26-32-31-22(37-26)13-18-9-7-8-16(3)12-18)30-21(34)14-33-20-11-6-5-10-19(20)17(4)29-25(28)27(33)36;1-16(2)24(25(34)26-31-30-23(36-26)14-18-8-6-7-17(3)13-18)29-22(33)15-32-21-10-5-4-9-19(21)11-12-20(28)27(32)35;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/h4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);5-12,15,23,25H,13-14,28H2,1-4H3,(H,30,34);4-10,13,16,20,24H,11-12,14-15,28H2,1-3H3,(H,29,33);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t;;;;17-,20-/m....0/s1
InChIKeyBTTDPPNLXPGQIS-RMVNZGNYSA-N
XLogP13.57
TPSA715.72 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002607.37
LogP ≤ 513.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

CID 158058726
CID 158058726
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2ccccc21.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)CCc4ccccc43)C(C)C)o2)c1.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@@H](NC(=O)CN3C(=O)N[C@@H](CC(C)C)C3=O)C(C)C)o2)c1.
What is the InChIKey of 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?
The InChIKey is BTTDPPNLXPGQIS-RMVNZGNYSA-N. The full InChI is InChI=1S/C32H31ClN6O4.C28H30N6O6.C27H30N6O4.C27H31N5O4.C24H31N5O5/c1-18(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)24(25(36)27-33-32-23(40-27)9-17-7-5-6-15(3)8-17)31-22(35)12-34-19-11-21-20(38-13-39-21)10-18(19)16(4)30-26(29)28(34)37;1-15(2)23(24(35)26-32-31-22(37-26)13-18-9-7-8-16(3)12-18)30-21(34)14-33-20-11-6-5-10-19(20)17(4)29-25(28)27(33)36;1-16(2)24(25(34)26-31-30-23(36-26)14-18-8-6-7-17(3)13-18)29-22(33)15-32-21-10-5-4-9-19(21)11-12-20(28)27(32)35;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/h4-15,18,27,30H,16-17,34H2,1-3H3,(H,35,40);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);5-12,15,23,25H,13-14,28H2,1-4H3,(H,30,34);4-10,13,16,20,24H,11-12,14-15,28H2,1-3H3,(H,29,33);6-8,10,13-14,17,20H,9,11-12H2,1-5H3,(H,25,33)(H,26,30)/t;;;;17-,20-/m....0/s1.
What are the key properties of 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?
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 has a molecular weight of 2607.37 g/mol, XLogP of 13.57, 43 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157459438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).