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

C27H23F4N3O3S — CID 68605315

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)c2ccccc2S[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C27H23F4N3O3S/c1-14(32)26(36)34(23(35)9-15-7-17(28)12-18(29)8-15)24-25(16-10-19(30)13-20(31)11-16)38-22-6-4-3-5-21(22)33(2)27(24)37/h3-8,10-14,24-25H,9,32H2,1-2H3/t14-,24-,25+/m0/s1
InChIKeyAJTXGAXQAWDSJF-SICHLOQXSA-N
MW545.56 g/mol
LogP4.37
Rot. Bonds5

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

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 68605315) has the molecular formula C27H23F4N3O3S and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
PubChem CID68605315
Molecular FormulaC27H23F4N3O3S
Molecular Weight545.56 g/mol
Exact Mass545.14
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)c2ccccc2S[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C27H23F4N3O3S/c1-14(32)26(36)34(23(35)9-15-7-17(28)12-18(29)8-15)24-25(16-10-19(30)13-20(31)11-16)38-22-6-4-3-5-21(22)33(2)27(24)37/h3-8,10-14,24-25H,9,32H2,1-2H3/t14-,24-,25+/m0/s1
InChIKeyAJTXGAXQAWDSJF-SICHLOQXSA-N
XLogP4.37
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (CID 68605315) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)N(C)c2ccccc2S[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
The InChIKey is AJTXGAXQAWDSJF-SICHLOQXSA-N. The full InChI is InChI=1S/C27H23F4N3O3S/c1-14(32)26(36)34(23(35)9-15-7-17(28)12-18(29)8-15)24-25(16-10-19(30)13-20(31)11-16)38-22-6-4-3-5-21(22)33(2)27(24)37/h3-8,10-14,24-25H,9,32H2,1-2H3/t14-,24-,25+/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-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 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 68605315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).