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

C33H40FN5O4S — CID 22877366

IUPACN-[(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
SMILESCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc3cc(F)ccc32)cc1
InChIInChI=1S/C33H40FN5O4S/c1-21(40)17-37-33(2,3)16-30(41)38-27-20-44-29-15-25(34)13-14-28(29)39(31(27)42)19-22-9-11-23(12-10-22)26-8-6-5-7-24(26)18-36-32(43)35-4/h5-15,21,27,37,40H,16-20H2,1-4H3,(H,38,41)(H2,35,36,43)/t21-,27-/m1/s1
InChIKeyWXHJMWFAJINBME-JIPXPUAJSA-N
MW621.78 g/mol
LogP4.18
Rot. Bonds11

About 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

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 (PubChem CID 22877366) has the molecular formula C33H40FN5O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22877366
Molecular FormulaC33H40FN5O4S
Molecular Weight621.78 g/mol
Exact Mass621.28
IUPAC NameN-[(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
SMILESCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc3cc(F)ccc32)cc1
InChIInChI=1S/C33H40FN5O4S/c1-21(40)17-37-33(2,3)16-30(41)38-27-20-44-29-15-25(34)13-14-28(29)39(31(27)42)19-22-9-11-23(12-10-22)26-8-6-5-7-24(26)18-36-32(43)35-4/h5-15,21,27,37,40H,16-20H2,1-4H3,(H,38,41)(H2,35,36,43)/t21-,27-/m1/s1
InChIKeyWXHJMWFAJINBME-JIPXPUAJSA-N
XLogP4.18
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22854761
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
N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 22877372
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22854764
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
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-[(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-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 18658005
3-(furan-2-ylmethylamino)-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 22854400
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide;N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide;N-[[2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 88508342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc3cc(F)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is WXHJMWFAJINBME-JIPXPUAJSA-N. The full InChI is InChI=1S/C33H40FN5O4S/c1-21(40)17-37-33(2,3)16-30(41)38-27-20-44-29-15-25(34)13-14-28(29)39(31(27)42)19-22-9-11-23(12-10-22)26-8-6-5-7-24(26)18-36-32(43)35-4/h5-15,21,27,37,40H,16-20H2,1-4H3,(H,38,41)(H2,35,36,43)/t21-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 621.78 g/mol, XLogP of 4.18, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22877366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).