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

C33H39FN4O4S — CID 67743941

IUPACN-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
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)CNC[C@@H](C)O)C2=O)cc1
InChIInChI=1S/C33H39FN4O4S/c1-4-36-31(41)28-8-6-5-7-27(28)24-11-9-23(10-12-24)19-38-20-25-13-14-26(34)16-29(25)43-32(33(38)42)37-30(40)15-21(2)17-35-18-22(3)39/h5-14,16,21-22,32,35,39H,4,15,17-20H2,1-3H3,(H,36,41)(H,37,40)/t21?,22-,32-/m1/s1
InChIKeySJJKHDSDSVOLER-SGEDKOCUSA-N
MW606.76 g/mol
LogP4.32
Rot. Bonds12

About 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

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 (PubChem CID 67743941) has the molecular formula C33H39FN4O4S and a molecular weight of 606.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID67743941
Molecular FormulaC33H39FN4O4S
Molecular Weight606.76 g/mol
Exact Mass606.27
IUPAC NameN-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
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)CNC[C@@H](C)O)C2=O)cc1
InChIInChI=1S/C33H39FN4O4S/c1-4-36-31(41)28-8-6-5-7-27(28)24-11-9-23(10-12-24)19-38-20-25-13-14-26(34)16-29(25)43-32(33(38)42)37-30(40)15-21(2)17-35-18-22(3)39/h5-14,16,21-22,32,35,39H,4,15,17-20H2,1-3H3,(H,36,41)(H,37,40)/t21?,22-,32-/m1/s1
InChIKeySJJKHDSDSVOLER-SGEDKOCUSA-N
XLogP4.32
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide
CID 67743927
2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 19430671
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
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
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
2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide
CID 19430651
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
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-[(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-[[(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-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 22851817
N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide
CID 67723679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(F)cc3S[C@@H](NC(=O)CC(C)CNC[C@@H](C)O)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is SJJKHDSDSVOLER-SGEDKOCUSA-N. The full InChI is InChI=1S/C33H39FN4O4S/c1-4-36-31(41)28-8-6-5-7-27(28)24-11-9-23(10-12-24)19-38-20-25-13-14-26(34)16-29(25)43-32(33(38)42)37-30(40)15-21(2)17-35-18-22(3)39/h5-14,16,21-22,32,35,39H,4,15,17-20H2,1-3H3,(H,36,41)(H,37,40)/t21?,22-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.76 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67743941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).