N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

C26H32F2N4O4S — CID 69296237

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 69296237) has the molecular formula C26H32F2N4O4S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
• PubChem CID: 69296237
• Molecular Formula: C26H32F2N4O4S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1cnc[nH]1)CS(O)(O)C2
• InChI: InChI=1S/C26H32F2N4O4S/c1-2-16-3-4-18-13-37(35,36)14-24(22(18)7-16)30-12-25(33)23(8-17-5-19(27)9-20(28)6-17)32-26(34)10-21-11-29-15-31-21/h3-7,9,11,15,23-25,30,33,35-36H,2,8,10,12-14H2,1H3,(H,29,31)(H,32,34)/t23-,24-,25-/m0/s1
• InChIKey: SHTCJSOSMRZPON-SDHOMARFSA-N
• XLogP: 3.48
• TPSA: 130.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (CID 69296237) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1cnc[nH]1)CS(O)(O)C2.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The InChIKey is SHTCJSOSMRZPON-SDHOMARFSA-N. The full InChI is InChI=1S/C26H32F2N4O4S/c1-2-16-3-4-18-13-37(35,36)14-24(22(18)7-16)30-12-25(33)23(8-17-5-19(27)9-20(28)6-17)32-26(34)10-21-11-29-15-31-21/h3-7,9,11,15,23-25,30,33,35-36H,2,8,10,12-14H2,1H3,(H,29,31)(H,32,34)/t23-,24-,25-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 534.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 69296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).