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

C26H25N3O3S — CID 68916350

IUPAC(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccccc1)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-17(25(31)29-22(30)16-18-10-4-2-5-11-18)27-23-24(19-12-6-3-7-13-19)33-21-15-9-8-14-20(21)28-26(23)32/h2-15,17,23-24,27H,16H2,1H3,(H,28,32)(H,29,30,31)/t17-,23-,24+/m0/s1
InChIKeySZURQKKZGTVWPC-YRUKQIKQSA-N
MW459.57 g/mol
LogP3.70
Rot. Bonds6

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

(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide (PubChem CID 68916350) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
PubChem CID68916350
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccccc1)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-17(25(31)29-22(30)16-18-10-4-2-5-11-18)27-23-24(19-12-6-3-7-13-19)33-21-15-9-8-14-20(21)28-26(23)32/h2-15,17,23-24,27H,16H2,1H3,(H,28,32)(H,29,30,31)/t17-,23-,24+/m0/s1
InChIKeySZURQKKZGTVWPC-YRUKQIKQSA-N
XLogP3.70
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
CID 68918869
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2S)-N-[(2R,3R)-2-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10347876
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 14648631
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-2-(3-ethylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
CID 68604020
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 12878963
benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 14648551
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide?
The IUPAC name of (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide (CID 68916350) is (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide?
The canonical SMILES for (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide is C[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccccc1)C(=O)NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide?
The InChIKey is SZURQKKZGTVWPC-YRUKQIKQSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17(25(31)29-22(30)16-18-10-4-2-5-11-18)27-23-24(19-12-6-3-7-13-19)33-21-15-9-8-14-20(21)28-26(23)32/h2-15,17,23-24,27H,16H2,1H3,(H,28,32)(H,29,30,31)/t17-,23-,24+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide?
(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide has a molecular weight of 459.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide is sourced from PubChem (CID 68916350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).