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

C27H23F4N3O3S — CID 10415033

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C27H23F4N3O3S/c1-14(32-23(35)11-15-9-17(29)12-18(30)10-15)26(36)33-24-25(19-13-16(28)7-8-20(19)31)38-22-6-4-3-5-21(22)34(2)27(24)37/h3-10,12-14,24-25H,11H2,1-2H3,(H,32,35)(H,33,36)/t14-,24-,25-/m0/s1
InChIKeyGBMGKOBAKFBJJS-JREXYNDVSA-N
MW545.56 g/mol
LogP4.28
Rot. Bonds6

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 10415033) has the molecular formula C27H23F4N3O3S and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
PubChem CID10415033
Molecular FormulaC27H23F4N3O3S
Molecular Weight545.56 g/mol
Exact Mass545.14
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C27H23F4N3O3S/c1-14(32-23(35)11-15-9-17(29)12-18(30)10-15)26(36)33-24-25(19-13-16(28)7-8-20(19)31)38-22-6-4-3-5-21(22)34(2)27(24)37/h3-10,12-14,24-25H,11H2,1-2H3,(H,32,35)(H,33,36)/t14-,24-,25-/m0/s1
InChIKeyGBMGKOBAKFBJJS-JREXYNDVSA-N
XLogP4.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (CID 10415033) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2S[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The InChIKey is GBMGKOBAKFBJJS-JREXYNDVSA-N. The full InChI is InChI=1S/C27H23F4N3O3S/c1-14(32-23(35)11-15-9-17(29)12-18(30)10-15)26(36)33-24-25(19-13-16(28)7-8-20(19)31)38-22-6-4-3-5-21(22)34(2)27(24)37/h3-10,12-14,24-25H,11H2,1-2H3,(H,32,35)(H,33,36)/t14-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide has a molecular weight of 545.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 10415033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).