(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride

C34H49Cl2FN2O4S — CID 159104305

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C34H48ClFN2O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(39)28-22-31-33(23-29(28)36)43(41,42)25-30(37)34(40)38(31)24-26-18-20-27(35)21-19-26;/h18-23,30H,2-17,24-25,37H2,1H3;1H/t30-;/m0./s1
InChIKeyWRINGNCXTHVJPS-CZCBIWLKSA-N
MW671.75 g/mol
LogP8.99
Rot. Bonds19

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride (PubChem CID 159104305) has the molecular formula C34H49Cl2FN2O4S and a molecular weight of 671.75 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
PubChem CID159104305
Molecular FormulaC34H49Cl2FN2O4S
Molecular Weight671.75 g/mol
Exact Mass670.28
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C34H48ClFN2O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(39)28-22-31-33(23-29(28)36)43(41,42)25-30(37)34(40)38(31)24-26-18-20-27(35)21-19-26;/h18-23,30H,2-17,24-25,37H2,1H3;1H/t30-;/m0./s1
InChIKeyWRINGNCXTHVJPS-CZCBIWLKSA-N
XLogP8.99
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride (CID 159104305) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.Cl.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is WRINGNCXTHVJPS-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H48ClFN2O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(39)28-22-31-33(23-29(28)36)43(41,42)25-30(37)34(40)38(31)24-26-18-20-27(35)21-19-26;/h18-23,30H,2-17,24-25,37H2,1H3;1H/t30-;/m0./s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 671.75 g/mol, XLogP of 8.99, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 159104305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).