N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide

C37H50N4O7S — CID 146312611

IUPACN-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide
SMILESCNc1c(N)cc(C(CC=O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCOCCOCCNC(C)=O)ccc4S3=O)c2)cc1OC
InChIInChI=1S/C37H50N4O7S/c1-25-8-10-29(32(12-14-42)30-21-33(38)37(39-4)35(22-30)45-5)20-31(25)24-41-23-26(2)48-34-19-28(9-11-36(34)49(41)44)7-6-15-46-17-18-47-16-13-40-27(3)43/h8-11,14,19-22,26,32,39H,6-7,12-13,15-18,23-24,38H2,1-5H3,(H,40,43)
InChIKeyILALVKHOPBYXJB-UHFFFAOYSA-N
MW694.89 g/mol
LogP4.76
Rot. Bonds18

About N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide

N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide (PubChem CID 146312611) has the molecular formula C37H50N4O7S and a molecular weight of 694.89 g/mol. Its IUPAC name is N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide
PubChem CID146312611
Molecular FormulaC37H50N4O7S
Molecular Weight694.89 g/mol
Exact Mass694.34
IUPAC NameN-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide
SMILESCNc1c(N)cc(C(CC=O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCOCCOCCNC(C)=O)ccc4S3=O)c2)cc1OC
InChIInChI=1S/C37H50N4O7S/c1-25-8-10-29(32(12-14-42)30-21-33(38)37(39-4)35(22-30)45-5)20-31(25)24-41-23-26(2)48-34-19-28(9-11-36(34)49(41)44)7-6-15-46-17-18-47-16-13-40-27(3)43/h8-11,14,19-22,26,32,39H,6-7,12-13,15-18,23-24,38H2,1-5H3,(H,40,43)
InChIKeyILALVKHOPBYXJB-UHFFFAOYSA-N
XLogP4.76
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.89
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide (CID 146312611) is N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide is CNc1c(N)cc(C(CC=O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCOCCOCCNC(C)=O)ccc4S3=O)c2)cc1OC.
What is the InChIKey of N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide?
The InChIKey is ILALVKHOPBYXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O7S/c1-25-8-10-29(32(12-14-42)30-21-33(38)37(39-4)35(22-30)45-5)20-31(25)24-41-23-26(2)48-34-19-28(9-11-36(34)49(41)44)7-6-15-46-17-18-47-16-13-40-27(3)43/h8-11,14,19-22,26,32,39H,6-7,12-13,15-18,23-24,38H2,1-5H3,(H,40,43).
What are the key properties of N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide?
N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide has a molecular weight of 694.89 g/mol, XLogP of 4.76, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[2-[[5-[1-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-oxopropyl]-2-methylphenyl]methyl]-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl]propoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 146312611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).