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

C32H38FN5O4S — CID 22864264

IUPACN-[(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
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)(C)NC[C@@H](C)O)C2=O)cc1
InChIInChI=1S/C32H38FN5O4S/c1-20(39)17-35-32(2,3)16-28(40)37-29-30(41)38(19-23-13-14-24(33)15-27(23)43-29)18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)36-31(42)34-4/h5-15,20,29,35,39H,16-19H2,1-4H3,(H,37,40)(H2,34,36,42)/t20-,29-/m1/s1
InChIKeyNEJKVTSFQXAPEA-ACSYHNTCSA-N
MW607.75 g/mol
LogP4.46
Rot. Bonds10

About 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

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 (PubChem CID 22864264) has the molecular formula C32H38FN5O4S and a molecular weight of 607.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22864264
Molecular FormulaC32H38FN5O4S
Molecular Weight607.75 g/mol
Exact Mass607.26
IUPAC NameN-[(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
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)(C)NC[C@@H](C)O)C2=O)cc1
InChIInChI=1S/C32H38FN5O4S/c1-20(39)17-35-32(2,3)16-28(40)37-29-30(41)38(19-23-13-14-24(33)15-27(23)43-29)18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)36-31(42)34-4/h5-15,20,29,35,39H,16-19H2,1-4H3,(H,37,40)(H2,34,36,42)/t20-,29-/m1/s1
InChIKeyNEJKVTSFQXAPEA-ACSYHNTCSA-N
XLogP4.46
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-8-fluoro-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864317
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
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
N-[(3S)-8-fluoro-5-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22877366
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
3-[[(2R)-2-hydroxypropyl]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 22870085
1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea
CID 54176649
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)(C)NC[C@@H](C)O)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is NEJKVTSFQXAPEA-ACSYHNTCSA-N. The full InChI is InChI=1S/C32H38FN5O4S/c1-20(39)17-35-32(2,3)16-28(40)37-29-30(41)38(19-23-13-14-24(33)15-27(23)43-29)18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)36-31(42)34-4/h5-15,20,29,35,39H,16-19H2,1-4H3,(H,37,40)(H2,34,36,42)/t20-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.75 g/mol, XLogP of 4.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22864264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).