acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate

C31H34F2N2O5S — CID 142904408

About acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate

acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 142904408) has the molecular formula C31H34F2N2O5S and a molecular weight of 584.69 g/mol. Its IUPAC name is acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 142904408
• Molecular Formula: C31H34F2N2O5S
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.22
• IUPAC Name: acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: C#C.CCc1ccc2c(c1)[C@@H](NC[C@@](C)(O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C29H32F2N2O5S.C2H2/c1-3-19-9-10-21-16-39(36,37)17-26(25(21)13-19)32-18-29(2,35)27(14-20-11-22(30)15-23(31)12-20)33-28(34)38-24-7-5-4-6-8-24;1-2/h4-13,15,26-27,32,35H,3,14,16-18H2,1-2H3,(H,33,34);1-2H/t26-,27-,29+;/m0./s1
• InChIKey: CBVROMJLZZTVLU-LKJZLNBCSA-N
• XLogP: 4.49
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate (CID 142904408) is acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate is C#C.CCc1ccc2c(c1)[C@@H](NC[C@@](C)(O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CS(=O)(=O)C2.

What is the InChIKey of acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate?

The InChIKey is CBVROMJLZZTVLU-LKJZLNBCSA-N. The full InChI is InChI=1S/C29H32F2N2O5S.C2H2/c1-3-19-9-10-21-16-39(36,37)17-26(25(21)13-19)32-18-29(2,35)27(14-20-11-22(30)15-23(31)12-20)33-28(34)38-24-7-5-4-6-8-24;1-2/h4-13,15,26-27,32,35H,3,14,16-18H2,1-2H3,(H,33,34);1-2H/t26-,27-,29+;/m0./s1.

What are the key properties of acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate?

acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 584.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 142904408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).