(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide

C141H148F3N29O22 — CID 159753452

IUPAC(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)n(C4CCNCC4)c4ccccc43)C(C)C)o2)c1
InChIInChI=1S/C31H31N7O4.C29H34N6O4.C28H30N6O6.C28H31N5O4.C25H22F3N5O4/c1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-18(2)26(27(37)28-33-32-25(39-28)16-20-8-6-7-19(3)15-20)31-24(36)17-34-22-9-4-5-10-23(22)35(29(34)38)21-11-13-30-14-12-21;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(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-10,15,18,21,26,30H,11-14,16-17H2,1-3H3,(H,31,36);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;26-;;20?,21-,23?;22-/m.0.00/s1
InChIKeyNDYJIKNJJWFFKE-FEQCVHSTSA-N
MW2657.91 g/mol
LogP13.99
Rot. Bonds41

About (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide

(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide (PubChem CID 159753452) has the molecular formula C141H148F3N29O22 and a molecular weight of 2657.91 g/mol. Its IUPAC name is (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide.

Molecular Properties

Compound Name(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
PubChem CID159753452
Molecular FormulaC141H148F3N29O22
Molecular Weight2657.91 g/mol
Exact Mass2656.13
IUPAC Name(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)n(C4CCNCC4)c4ccccc43)C(C)C)o2)c1
InChIInChI=1S/C31H31N7O4.C29H34N6O4.C28H30N6O6.C28H31N5O4.C25H22F3N5O4/c1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-18(2)26(27(37)28-33-32-25(39-28)16-20-8-6-7-19(3)15-20)31-24(36)17-34-22-9-4-5-10-23(22)35(29(34)38)21-11-13-30-14-12-21;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(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-10,15,18,21,26,30H,11-14,16-17H2,1-3H3,(H,31,36);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;26-;;20?,21-,23?;22-/m.0.00/s1
InChIKeyNDYJIKNJJWFFKE-FEQCVHSTSA-N
XLogP13.99
TPSA694.36 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds41
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002657.91
LogP ≤ 513.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Analyze (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The IUPAC name of (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide (CID 159753452) is (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide.
What is the SMILES notation for (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The canonical SMILES for (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide is CC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.CC1=NC(N)C(=O)N(CC(=O)NC(C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)c2cc3c(cc21)OCO3.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)n(C4CCNCC4)c4ccccc43)C(C)C)o2)c1.
What is the InChIKey of (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The InChIKey is NDYJIKNJJWFFKE-FEQCVHSTSA-N. The full InChI is InChI=1S/C31H31N7O4.C29H34N6O4.C28H30N6O6.C28H31N5O4.C25H22F3N5O4/c1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-18(2)26(27(37)28-33-32-25(39-28)16-20-8-6-7-19(3)15-20)31-24(36)17-34-22-9-4-5-10-23(22)35(29(34)38)21-11-13-30-14-12-21;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(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-10,15,18,21,26,30H,11-14,16-17H2,1-3H3,(H,31,36);5-8,10-11,14,24,26H,9,12-13,29H2,1-4H3,(H,31,35);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;26-;;20?,21-,23?;22-/m.0.00/s1.
What are the key properties of (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide has a molecular weight of 2657.91 g/mol, XLogP of 13.99, 41 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;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-5-pyridin-2-yl-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;N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-3-piperidin-4-ylbenzimidazol-1-yl)acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide is sourced from PubChem (CID 159753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).