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

C26H22ClF2N3O3S — CID 68918869

IUPAC(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl)C(=O)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H22ClF2N3O3S/c1-14(25(34)32-22(33)12-15-10-16(28)13-17(29)11-15)30-23-24(18-6-2-3-7-19(18)27)36-21-9-5-4-8-20(21)31-26(23)35/h2-11,13-14,23-24,30H,12H2,1H3,(H,31,35)(H,32,33,34)/t14-,23-,24-/m0/s1
InChIKeyMMPDZKOKBRENPC-VCYFOLNLSA-N
MW530.00 g/mol
LogP4.64
Rot. Bonds6

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

(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide (PubChem CID 68918869) has the molecular formula C26H22ClF2N3O3S and a molecular weight of 530.00 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
PubChem CID68918869
Molecular FormulaC26H22ClF2N3O3S
Molecular Weight530.00 g/mol
Exact Mass529.10
IUPAC Name(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl)C(=O)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H22ClF2N3O3S/c1-14(25(34)32-22(33)12-15-10-16(28)13-17(29)11-15)30-23-24(18-6-2-3-7-19(18)27)36-21-9-5-4-8-20(21)31-26(23)35/h2-11,13-14,23-24,30H,12H2,1H3,(H,31,35)(H,32,33,34)/t14-,23-,24-/m0/s1
InChIKeyMMPDZKOKBRENPC-VCYFOLNLSA-N
XLogP4.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The IUPAC name of (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide (CID 68918869) is (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide.
What is the SMILES notation for (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The canonical SMILES for (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide is C[C@H](N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl)C(=O)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
The InChIKey is MMPDZKOKBRENPC-VCYFOLNLSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3S/c1-14(25(34)32-22(33)12-15-10-16(28)13-17(29)11-15)30-23-24(18-6-2-3-7-19(18)27)36-21-9-5-4-8-20(21)31-26(23)35/h2-11,13-14,23-24,30H,12H2,1H3,(H,31,35)(H,32,33,34)/t14-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide?
(2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide has a molecular weight of 530.00 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-[2-(3,5-difluorophenyl)acetyl]propanamide is sourced from PubChem (CID 68918869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).