(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C32H33F2N3O3S — CID 10438145

IUPAC(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@H]1c1ccccc1
InChIInChI=1S/C32H33F2N3O3S/c1-20(35-28(38)18-21-16-23(33)19-24(34)17-21)31(39)36-29-30(22-10-4-2-5-11-22)41-27-15-9-8-14-26(27)37(32(29)40)25-12-6-3-7-13-25/h2,4-5,8-11,14-17,19-20,25,29-30H,3,6-7,12-13,18H2,1H3,(H,35,38)(H,36,39)/t20-,29-,30-/m0/s1
InChIKeyXMTDBLUORUQXPS-UWJPRHDFSA-N
MW577.70 g/mol
LogP5.71
Rot. Bonds7

About (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 10438145) has the molecular formula C32H33F2N3O3S and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID10438145
Molecular FormulaC32H33F2N3O3S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Name(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@H]1c1ccccc1
InChIInChI=1S/C32H33F2N3O3S/c1-20(35-28(38)18-21-16-23(33)19-24(34)17-21)31(39)36-29-30(22-10-4-2-5-11-22)41-27-15-9-8-14-26(27)37(32(29)40)25-12-6-3-7-13-25/h2,4-5,8-11,14-17,19-20,25,29-30H,3,6-7,12-13,18H2,1H3,(H,35,38)(H,36,39)/t20-,29-,30-/m0/s1
InChIKeyXMTDBLUORUQXPS-UWJPRHDFSA-N
XLogP5.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 10438145) is (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@H]1c1ccccc1.
What is the InChIKey of (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is XMTDBLUORUQXPS-UWJPRHDFSA-N. The full InChI is InChI=1S/C32H33F2N3O3S/c1-20(35-28(38)18-21-16-23(33)19-24(34)17-21)31(39)36-29-30(22-10-4-2-5-11-22)41-27-15-9-8-14-26(27)37(32(29)40)25-12-6-3-7-13-25/h2,4-5,8-11,14-17,19-20,25,29-30H,3,6-7,12-13,18H2,1H3,(H,35,38)(H,36,39)/t20-,29-,30-/m0/s1.
What are the key properties of (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 577.70 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3R)-5-cyclohexyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 10438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).