(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

C26H21Cl2F2N3O3S — CID 10347876

IUPAC(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
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2F2N3O3S/c1-13(31-22(34)10-14-8-16(29)12-17(30)9-14)25(35)33-23-24(15-6-7-18(27)19(28)11-15)37-21-5-3-2-4-20(21)32-26(23)36/h2-9,11-13,23-24H,10H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t13-,23-,24+/m0/s1
InChIKeyPEUZJHGIJYBEKK-XKWDIYCSSA-N
MW564.44 g/mol
LogP5.29
Rot. Bonds6

About (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

(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 (PubChem CID 10347876) has the molecular formula C26H21Cl2F2N3O3S and a molecular weight of 564.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10347876
Molecular FormulaC26H21Cl2F2N3O3S
Molecular Weight564.44 g/mol
Exact Mass563.06
IUPAC Name(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
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2F2N3O3S/c1-13(31-22(34)10-14-8-16(29)12-17(30)9-14)25(35)33-23-24(15-6-7-18(27)19(28)11-15)37-21-5-3-2-4-20(21)32-26(23)36/h2-9,11-13,23-24H,10H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t13-,23-,24+/m0/s1
InChIKeyPEUZJHGIJYBEKK-XKWDIYCSSA-N
XLogP5.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-(4-oxo-2-phenyl-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16010397
(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfonylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
CID 137348644
N-[(3-chlorophenyl)methyl]-4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)benzamide
CID 145984620
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 2468301
N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)acetamide
CID 16815041
(2R)-2-[2-(3,4-dichlorophenyl)ethylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide
CID 145973045
(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
CID 171342291
(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
CID 171356909
6-[(2S)-2-(3,4-dichlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-hydroxyhexanamide
CID 172439739
6-[(2R)-2-(3,4-dichlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-hydroxyhexanamide
CID 172450726
6-[2-(3,4-dichlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-hydroxyhexanamide
CID 172456348
N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16798364

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is PEUZJHGIJYBEKK-XKWDIYCSSA-N. The full InChI is InChI=1S/C26H21Cl2F2N3O3S/c1-13(31-22(34)10-14-8-16(29)12-17(30)9-14)25(35)33-23-24(15-6-7-18(27)19(28)11-15)37-21-5-3-2-4-20(21)32-26(23)36/h2-9,11-13,23-24H,10H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t13-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10347876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).