(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

C26H21F4N3O3S — CID 68605838

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C26H21F4N3O3S/c1-13(31)26(36)33(22(34)10-14-8-16(28)11-17(29)9-14)23-24(18-12-15(27)6-7-19(18)30)37-21-5-3-2-4-20(21)32-25(23)35/h2-9,11-13,23-24H,10,31H2,1H3,(H,32,35)/t13-,23+,24-/m0/s1
InChIKeyRSJNTGXTHSBNLA-VIQBWKJQSA-N
MW531.53 g/mol
LogP4.34
Rot. Bonds5

About (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 68605838) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
PubChem CID68605838
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C26H21F4N3O3S/c1-13(31)26(36)33(22(34)10-14-8-16(28)11-17(29)9-14)23-24(18-12-15(27)6-7-19(18)30)37-21-5-3-2-4-20(21)32-25(23)35/h2-9,11-13,23-24H,10,31H2,1H3,(H,32,35)/t13-,23+,24-/m0/s1
InChIKeyRSJNTGXTHSBNLA-VIQBWKJQSA-N
XLogP4.34
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (CID 68605838) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The InChIKey is RSJNTGXTHSBNLA-VIQBWKJQSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c1-13(31)26(36)33(22(34)10-14-8-16(28)11-17(29)9-14)23-24(18-12-15(27)6-7-19(18)30)37-21-5-3-2-4-20(21)32-25(23)35/h2-9,11-13,23-24H,10,31H2,1H3,(H,32,35)/t13-,23+,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide has a molecular weight of 531.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 68605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).