(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

C26H25F2N3O3S2 — CID 68604020

IUPAC(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
SMILESCCc1ccsc1[C@H]1Sc2ccccc2NC(=O)[C@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2N3O3S2/c1-3-16-8-9-35-23(16)24-22(26(34)30-19-6-4-5-7-20(19)36-24)31-25(33)14(2)29-21(32)12-15-10-17(27)13-18(28)11-15/h4-11,13-14,22,24H,3,12H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t14-,22-,24-/m0/s1
InChIKeyCPULCGIFFVPCKS-FKIJXQQXSA-N
MW529.63 g/mol
LogP4.61
Rot. Bonds7

About (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

(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 (PubChem CID 68604020) has the molecular formula C26H25F2N3O3S2 and a molecular weight of 529.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68604020
Molecular FormulaC26H25F2N3O3S2
Molecular Weight529.63 g/mol
Exact Mass529.13
IUPAC Name(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
SMILESCCc1ccsc1[C@H]1Sc2ccccc2NC(=O)[C@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2N3O3S2/c1-3-16-8-9-35-23(16)24-22(26(34)30-19-6-4-5-7-20(19)36-24)31-25(33)14(2)29-21(32)12-15-10-17(27)13-18(28)11-15/h4-11,13-14,22,24H,3,12H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t14-,22-,24-/m0/s1
InChIKeyCPULCGIFFVPCKS-FKIJXQQXSA-N
XLogP4.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 142880300
(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
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
CID 10415033
(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
CID 68604305
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
CID 10138711
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(2R,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
CID 10095835
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
CID 68604041
(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
CID 68916350
(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
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
CID 10298425

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccsc1[C@H]1Sc2ccccc2NC(=O)[C@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of (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?
The InChIKey is CPULCGIFFVPCKS-FKIJXQQXSA-N. The full InChI is InChI=1S/C26H25F2N3O3S2/c1-3-16-8-9-35-23(16)24-22(26(34)30-19-6-4-5-7-20(19)36-24)31-25(33)14(2)29-21(32)12-15-10-17(27)13-18(28)11-15/h4-11,13-14,22,24H,3,12H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t14-,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68604020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).