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

C25H20F4N4O3S — CID 142880300

IUPAC(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESN[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O3S/c26-13-5-6-17(29)16(11-13)22-21(24(35)31-18-3-1-2-4-19(18)37-22)33-25(36)23(30)32-20(34)9-12-7-14(27)10-15(28)8-12/h1-8,10-11,21-23H,9,30H2,(H,31,35)(H,32,34)(H,33,36)/t21-,22-,23+/m0/s1
InChIKeyCPQQNRKXXHRSOG-RJGXRXQPSA-N
MW532.52 g/mol
LogP3.16
Rot. Bonds6

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

(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (PubChem CID 142880300) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
PubChem CID142880300
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESN[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O3S/c26-13-5-6-17(29)16(11-13)22-21(24(35)31-18-3-1-2-4-19(18)37-22)33-25(36)23(30)32-20(34)9-12-7-14(27)10-15(28)8-12/h1-8,10-11,21-23H,9,30H2,(H,31,35)(H,32,34)(H,33,36)/t21-,22-,23+/m0/s1
InChIKeyCPQQNRKXXHRSOG-RJGXRXQPSA-N
XLogP3.16
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The IUPAC name of (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (CID 142880300) is (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.
What is the SMILES notation for (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The canonical SMILES for (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is N[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The InChIKey is CPQQNRKXXHRSOG-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c26-13-5-6-17(29)16(11-13)22-21(24(35)31-18-3-1-2-4-19(18)37-22)33-25(36)23(30)32-20(34)9-12-7-14(27)10-15(28)8-12/h1-8,10-11,21-23H,9,30H2,(H,31,35)(H,32,34)(H,33,36)/t21-,22-,23+/m0/s1.
What are the key properties of (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide has a molecular weight of 532.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is sourced from PubChem (CID 142880300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).