N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide

C24H21N3O3S — CID 14648582

IUPACN-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
SMILESNC(=O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)[C@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C24H21N3O3S/c25-20(28)15-27-18-13-7-8-14-19(18)31-22(16-9-3-1-4-10-16)21(24(27)30)26-23(29)17-11-5-2-6-12-17/h1-14,21-22H,15H2,(H2,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyCAYDHLIGZFXFOP-VXKWHMMOSA-N
MW431.52 g/mol
LogP3.15
Rot. Bonds5

About N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide

N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide (PubChem CID 14648582) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
PubChem CID14648582
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
SMILESNC(=O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)[C@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C24H21N3O3S/c25-20(28)15-27-18-13-7-8-14-19(18)31-22(16-9-3-1-4-10-16)21(24(27)30)26-23(29)17-11-5-2-6-12-17/h1-14,21-22H,15H2,(H2,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyCAYDHLIGZFXFOP-VXKWHMMOSA-N
XLogP3.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide?
The IUPAC name of N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide (CID 14648582) is N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide is NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)[C@H](c2ccccc2)Sc2ccccc21.
What is the InChIKey of N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide?
The InChIKey is CAYDHLIGZFXFOP-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H21N3O3S/c25-20(28)15-27-18-13-7-8-14-19(18)31-22(16-9-3-1-4-10-16)21(24(27)30)26-23(29)17-11-5-2-6-12-17/h1-14,21-22H,15H2,(H2,25,28)(H,26,29)/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide?
N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide is sourced from PubChem (CID 14648582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).