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

C32H31F4N3O3S — CID 11758473

IUPAC(2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-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]1c1cc(F)ccc1F
InChIInChI=1S/C32H31F4N3O3S/c1-18(37-28(40)15-19-13-21(34)16-22(35)14-19)31(41)38-29-30(24-17-20(33)11-12-25(24)36)43-27-10-6-5-9-26(27)39(32(29)42)23-7-3-2-4-8-23/h5-6,9-14,16-18,23,29-30H,2-4,7-8,15H2,1H3,(H,37,40)(H,38,41)/t18-,29-,30-/m0/s1
InChIKeyJPUDBZIDRVNUKZ-XJYZWLLDSA-N
MW613.68 g/mol
LogP5.99
Rot. Bonds7

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

(2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 11758473) has the molecular formula C32H31F4N3O3S and a molecular weight of 613.68 g/mol. Its IUPAC name is (2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-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-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID11758473
Molecular FormulaC32H31F4N3O3S
Molecular Weight613.68 g/mol
Exact Mass613.20
IUPAC Name(2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-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]1c1cc(F)ccc1F
InChIInChI=1S/C32H31F4N3O3S/c1-18(37-28(40)15-19-13-21(34)16-22(35)14-19)31(41)38-29-30(24-17-20(33)11-12-25(24)36)43-27-10-6-5-9-26(27)39(32(29)42)23-7-3-2-4-8-23/h5-6,9-14,16-18,23,29-30H,2-4,7-8,15H2,1H3,(H,37,40)(H,38,41)/t18-,29-,30-/m0/s1
InChIKeyJPUDBZIDRVNUKZ-XJYZWLLDSA-N
XLogP5.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-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-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 11758473) is (2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-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-2-(2,5-difluorophenyl)-4-oxo-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-2-(2,5-difluorophenyl)-4-oxo-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]1c1cc(F)ccc1F.
What is the InChIKey of (2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is JPUDBZIDRVNUKZ-XJYZWLLDSA-N. The full InChI is InChI=1S/C32H31F4N3O3S/c1-18(37-28(40)15-19-13-21(34)16-22(35)14-19)31(41)38-29-30(24-17-20(33)11-12-25(24)36)43-27-10-6-5-9-26(27)39(32(29)42)23-7-3-2-4-8-23/h5-6,9-14,16-18,23,29-30H,2-4,7-8,15H2,1H3,(H,37,40)(H,38,41)/t18-,29-,30-/m0/s1.
What are the key properties of (2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-N-[(2R,3R)-5-cyclohexyl-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 613.68 g/mol, XLogP of 5.99, 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-2-(2,5-difluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 11758473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).