(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C22H26ClN3O2S — CID 134608869

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)C(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2
InChIInChI=1S/C22H26ClN3O2S/c1-13(2)14(3)25-21(27)16-6-9-20-19(10-16)26(22(28)18(24)12-29-20)11-15-4-7-17(23)8-5-15/h4-10,13-14,18H,11-12,24H2,1-3H3,(H,25,27)/t14?,18-/m0/s1
InChIKeyJODZQFRCEPSEKQ-IBYPIGCZSA-N
MW431.99 g/mol
LogP4.08
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608869) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID134608869
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)C(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2
InChIInChI=1S/C22H26ClN3O2S/c1-13(2)14(3)25-21(27)16-6-9-20-19(10-16)26(22(28)18(24)12-29-20)11-15-4-7-17(23)8-5-15/h4-10,13-14,18H,11-12,24H2,1-3H3,(H,25,27)/t14?,18-/m0/s1
InChIKeyJODZQFRCEPSEKQ-IBYPIGCZSA-N
XLogP4.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608869) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is CC(C)C(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is JODZQFRCEPSEKQ-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-13(2)14(3)25-21(27)16-6-9-20-19(10-16)26(22(28)18(24)12-29-20)11-15-4-7-17(23)8-5-15/h4-10,13-14,18H,11-12,24H2,1-3H3,(H,25,27)/t14?,18-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-(3-methylbutan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).