N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide

C50H58Cl2N10O7 — CID 144546326

IUPACN-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
SMILESCCNC=O.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4cc(OC)ccc4-n4c(C)nnc43)ccc21
InChIInChI=1S/C47H51Cl2N9O6.C3H7NO/c1-5-39-46(51)57(29(2)50)41-17-15-36(27-38(41)44(53-39)31-6-10-33(48)11-7-31)64-25-24-63-23-22-62-21-20-61-19-18-52-43(59)28-40-47-56-55-30(3)58(47)42-16-14-35(60-4)26-37(42)45(54-40)32-8-12-34(49)13-9-32;1-2-4-3-5/h6-17,26-27,39-40,50-51H,5,18-25,28H2,1-4H3,(H,52,59);3H,2H2,1H3,(H,4,5)/b50-29+,51-46+;/t39-,40-;/m0./s1
InChIKeyXQAVTDBWFSBJTK-FKGOOWEFSA-N
MW981.98 g/mol
LogP7.58
Rot. Bonds21

About N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide

N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide (PubChem CID 144546326) has the molecular formula C50H58Cl2N10O7 and a molecular weight of 981.98 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
PubChem CID144546326
Molecular FormulaC50H58Cl2N10O7
Molecular Weight981.98 g/mol
Exact Mass980.39
IUPAC NameN-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
SMILESCCNC=O.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4cc(OC)ccc4-n4c(C)nnc43)ccc21
InChIInChI=1S/C47H51Cl2N9O6.C3H7NO/c1-5-39-46(51)57(29(2)50)41-17-15-36(27-38(41)44(53-39)31-6-10-33(48)11-7-31)64-25-24-63-23-22-62-21-20-61-19-18-52-43(59)28-40-47-56-55-30(3)58(47)42-16-14-35(60-4)26-37(42)45(54-40)32-8-12-34(49)13-9-32;1-2-4-3-5/h6-17,26-27,39-40,50-51H,5,18-25,28H2,1-4H3,(H,52,59);3H,2H2,1H3,(H,4,5)/b50-29+,51-46+;/t39-,40-;/m0./s1
InChIKeyXQAVTDBWFSBJTK-FKGOOWEFSA-N
XLogP7.58
TPSA210.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.98
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 90355677
N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651428
N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651401
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
N-[2-[2-[5-(2-aminoethoxy)-3-methylidenepentoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 89426610
2-[(4S)-6-[4-[4-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 89426604
N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
CID 71291675
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
[3-[2-[2-[2-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 144853340
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
ethyl 4-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 78051427
ethyl 4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 71291631

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide?
The IUPAC name of N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide (CID 144546326) is N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide?
The canonical SMILES for N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide is CCNC=O.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4cc(OC)ccc4-n4c(C)nnc43)ccc21.
What is the InChIKey of N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide?
The InChIKey is XQAVTDBWFSBJTK-FKGOOWEFSA-N. The full InChI is InChI=1S/C47H51Cl2N9O6.C3H7NO/c1-5-39-46(51)57(29(2)50)41-17-15-36(27-38(41)44(53-39)31-6-10-33(48)11-7-31)64-25-24-63-23-22-62-21-20-61-19-18-52-43(59)28-40-47-56-55-30(3)58(47)42-16-14-35(60-4)26-37(42)45(54-40)32-8-12-34(49)13-9-32;1-2-4-3-5/h6-17,26-27,39-40,50-51H,5,18-25,28H2,1-4H3,(H,52,59);3H,2H2,1H3,(H,4,5)/b50-29+,51-46+;/t39-,40-;/m0./s1.
What are the key properties of N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide?
N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide has a molecular weight of 981.98 g/mol, XLogP of 7.58, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide is sourced from PubChem (CID 144546326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).