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

C26H22ClF2N3O3S — CID 68921186

IUPAC(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClF2N3O3S/c1-14(30)26(35)32(22(33)12-15-10-18(28)13-19(29)11-15)23-24(16-6-8-17(27)9-7-16)36-21-5-3-2-4-20(21)31-25(23)34/h2-11,13-14,23-24H,12,30H2,1H3,(H,31,34)/t14-,23-,24+/m0/s1
InChIKeyQBLHGACJHKBLKY-NGSRUVMCSA-N
MW530.00 g/mol
LogP4.72
Rot. Bonds5

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

(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide (PubChem CID 68921186) has the molecular formula C26H22ClF2N3O3S and a molecular weight of 530.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
PubChem CID68921186
Molecular FormulaC26H22ClF2N3O3S
Molecular Weight530.00 g/mol
Exact Mass529.10
IUPAC Name(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClF2N3O3S/c1-14(30)26(35)32(22(33)12-15-10-18(28)13-19(29)11-15)23-24(16-6-8-17(27)9-7-16)36-21-5-3-2-4-20(21)31-25(23)34/h2-11,13-14,23-24H,12,30H2,1H3,(H,31,34)/t14-,23-,24+/m0/s1
InChIKeyQBLHGACJHKBLKY-NGSRUVMCSA-N
XLogP4.72
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide (CID 68921186) is (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The InChIKey is QBLHGACJHKBLKY-NGSRUVMCSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3S/c1-14(30)26(35)32(22(33)12-15-10-18(28)13-19(29)11-15)23-24(16-6-8-17(27)9-7-16)36-21-5-3-2-4-20(21)31-25(23)34/h2-11,13-14,23-24H,12,30H2,1H3,(H,31,34)/t14-,23-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide has a molecular weight of 530.00 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide is sourced from PubChem (CID 68921186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).