3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide

C33H40FN5O6S — CID 22864316

IUPAC3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1Sc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC[C@H](O)CO
InChIInChI=1S/C33H40FN5O6S/c1-33(2,36-17-25(42)20-41)16-29(43)38-30-31(44)39(19-23-11-12-24(34)15-28(23)46-30)18-21-7-9-22(10-8-21)26-5-3-4-6-27(26)37-32(45)35-13-14-40/h3-12,15,25,30,36,40-42H,13-14,16-20H2,1-2H3,(H,38,43)(H2,35,37,45)/t25-,30+/m0/s1
InChIKeyRUXRHSPDHGFWJR-SETSBSEESA-N
MW653.78 g/mol
LogP2.79
Rot. Bonds13

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide (PubChem CID 22864316) has the molecular formula C33H40FN5O6S and a molecular weight of 653.78 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
PubChem CID22864316
Molecular FormulaC33H40FN5O6S
Molecular Weight653.78 g/mol
Exact Mass653.27
IUPAC Name3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1Sc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC[C@H](O)CO
InChIInChI=1S/C33H40FN5O6S/c1-33(2,36-17-25(42)20-41)16-29(43)38-30-31(44)39(19-23-11-12-24(34)15-28(23)46-30)18-21-7-9-22(10-8-21)26-5-3-4-6-27(26)37-32(45)35-13-14-40/h3-12,15,25,30,36,40-42H,13-14,16-20H2,1-2H3,(H,38,43)(H2,35,37,45)/t25-,30+/m0/s1
InChIKeyRUXRHSPDHGFWJR-SETSBSEESA-N
XLogP2.79
TPSA163.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 52.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864317
N-[(2R)-8-fluoro-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864264
N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864250
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864301
N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864234
3-amino-N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-methylbutanamide
CID 22864335
N-[(4R)-2-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-fluoro-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864238
N-ethyl-2-[4-[[(2R)-8-fluoro-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide
CID 67743941
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22850204
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
CID 22877385
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide
CID 22870077
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
CID 22870086

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide?
The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide (CID 22864316) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide?
The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1Sc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC[C@H](O)CO.
What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide?
The InChIKey is RUXRHSPDHGFWJR-SETSBSEESA-N. The full InChI is InChI=1S/C33H40FN5O6S/c1-33(2,36-17-25(42)20-41)16-29(43)38-30-31(44)39(19-23-11-12-24(34)15-28(23)46-30)18-21-7-9-22(10-8-21)26-5-3-4-6-27(26)37-32(45)35-13-14-40/h3-12,15,25,30,36,40-42H,13-14,16-20H2,1-2H3,(H,38,43)(H2,35,37,45)/t25-,30+/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide?
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide has a molecular weight of 653.78 g/mol, XLogP of 2.79, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 22864316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).