N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide

C31H36F2N2O4S — CID 69299378

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 69299378) has the molecular formula C31H36F2N2O4S and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide
• PubChem CID: 69299378
• Molecular Formula: C31H36F2N2O4S
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide
• SMILES: CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C31H36F2N2O4S/c1-31(2,3)16-20-9-10-23-18-40(38,39)19-28(26(23)13-20)34-17-29(36)27(14-21-11-24(32)15-25(33)12-21)35-30(37)22-7-5-4-6-8-22/h4-13,15,27-29,34,36H,14,16-19H2,1-3H3,(H,35,37)/t27-,28-,29+/m0/s1
• InChIKey: HYGVTJWUDTVSGF-YTCPBCGMSA-N
• XLogP: 4.51
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide (CID 69299378) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide is CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccccc1)CS(=O)(=O)C2.

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

The InChIKey is HYGVTJWUDTVSGF-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H36F2N2O4S/c1-31(2,3)16-20-9-10-23-18-40(38,39)19-28(26(23)13-20)34-17-29(36)27(14-21-11-24(32)15-25(33)12-21)35-30(37)22-7-5-4-6-8-22/h4-13,15,27-29,34,36H,14,16-19H2,1-3H3,(H,35,37)/t27-,28-,29+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 570.70 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 69299378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).