N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol

C106H133BrCl6N12O15 — CID 160900328

IUPACN-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol
SMILESC.C#CC(O)C(C)C.CNC(=O)[C@H](Cc1ccc(-c2cc(C(C)C)[nH]n2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(=O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.ClCCl.NN
InChIInChI=1S/C26H31ClN4O3.C26H31ClN2O4.C26H29ClN2O4.C20H22BrClN2O3.C6H10O.CH2Cl2.CH4.H4N2/c1-15(2)21-14-22(31-30-21)18-8-6-17(7-9-18)12-23(26(33)28-5)29-25(32)19-10-11-24(20(27)13-19)34-16(3)4;2*1-16(2)23(30)12-10-18-6-8-19(9-7-18)14-22(26(32)28-5)29-25(31)20-11-13-24(21(27)15-20)33-17(3)4;1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13;1-4-6(7)5(2)3;2-1-3;;1-2/h6-11,13-16,23H,12H2,1-5H3,(H,28,33)(H,29,32)(H,30,31);6-9,11,13,15-17,22-23,30H,14H2,1-5H3,(H,28,32)(H,29,31);6-9,11,13,15-17,22H,14H2,1-5H3,(H,28,32)(H,29,31);4-9,11-12,17H,10H2,1-3H3,(H,23,26)(H,24,25);1,5-7H,2-3H3;1H2;1H4;1-2H2/t23-;22-,23?;22-;17-;;;;/m0000..../s1
InChIKeySPKKYTZURHHUIO-LVQNKMKESA-N
MW2107.92 g/mol
LogP17.59
Rot. Bonds33

About N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol

N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol (PubChem CID 160900328) has the molecular formula C106H133BrCl6N12O15 and a molecular weight of 2107.92 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol.

Molecular Properties

Compound NameN-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol
PubChem CID160900328
Molecular FormulaC106H133BrCl6N12O15
Molecular Weight2107.92 g/mol
Exact Mass2102.73
IUPAC NameN-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol
SMILESC.C#CC(O)C(C)C.CNC(=O)[C@H](Cc1ccc(-c2cc(C(C)C)[nH]n2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(=O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.ClCCl.NN
InChIInChI=1S/C26H31ClN4O3.C26H31ClN2O4.C26H29ClN2O4.C20H22BrClN2O3.C6H10O.CH2Cl2.CH4.H4N2/c1-15(2)21-14-22(31-30-21)18-8-6-17(7-9-18)12-23(26(33)28-5)29-25(32)19-10-11-24(20(27)13-19)34-16(3)4;2*1-16(2)23(30)12-10-18-6-8-19(9-7-18)14-22(26(32)28-5)29-25(31)20-11-13-24(21(27)15-20)33-17(3)4;1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13;1-4-6(7)5(2)3;2-1-3;;1-2/h6-11,13-16,23H,12H2,1-5H3,(H,28,33)(H,29,32)(H,30,31);6-9,11,13,15-17,22-23,30H,14H2,1-5H3,(H,28,32)(H,29,31);6-9,11,13,15-17,22H,14H2,1-5H3,(H,28,32)(H,29,31);4-9,11-12,17H,10H2,1-3H3,(H,23,26)(H,24,25);1,5-7H,2-3H3;1H2;1H4;1-2H2/t23-;22-,23?;22-;17-;;;;/m0000..../s1
InChIKeySPKKYTZURHHUIO-LVQNKMKESA-N
XLogP17.59
TPSA407.97 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms140
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.92
LogP ≤ 517.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol?
The IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol (CID 160900328) is N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol.
What is the SMILES notation for N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol?
The canonical SMILES for N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol is C.C#CC(O)C(C)C.CNC(=O)[C@H](Cc1ccc(-c2cc(C(C)C)[nH]n2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(=O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.ClCCl.NN.
What is the InChIKey of N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol?
The InChIKey is SPKKYTZURHHUIO-LVQNKMKESA-N. The full InChI is InChI=1S/C26H31ClN4O3.C26H31ClN2O4.C26H29ClN2O4.C20H22BrClN2O3.C6H10O.CH2Cl2.CH4.H4N2/c1-15(2)21-14-22(31-30-21)18-8-6-17(7-9-18)12-23(26(33)28-5)29-25(32)19-10-11-24(20(27)13-19)34-16(3)4;2*1-16(2)23(30)12-10-18-6-8-19(9-7-18)14-22(26(32)28-5)29-25(31)20-11-13-24(21(27)15-20)33-17(3)4;1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13;1-4-6(7)5(2)3;2-1-3;;1-2/h6-11,13-16,23H,12H2,1-5H3,(H,28,33)(H,29,32)(H,30,31);6-9,11,13,15-17,22-23,30H,14H2,1-5H3,(H,28,32)(H,29,31);6-9,11,13,15-17,22H,14H2,1-5H3,(H,28,32)(H,29,31);4-9,11-12,17H,10H2,1-3H3,(H,23,26)(H,24,25);1,5-7H,2-3H3;1H2;1H4;1-2H2/t23-;22-,23?;22-;17-;;;;/m0000..../s1.
What are the key properties of N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol?
N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol has a molecular weight of 2107.92 g/mol, XLogP of 17.59, 33 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol is sourced from PubChem (CID 160900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).