[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C23H31F2N2O6PS — CID 170210309

IUPAC[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCCO[C@H]1CCN(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C23H31F2N2O6PS/c1-6-33-16-9-10-27(13(16)2)21(29)19(22(3,4)5)26-20(28)18-12-14-11-15(7-8-17(14)35-18)23(24,25)34(30,31)32/h7-8,11-13,16,19H,6,9-10H2,1-5H3,(H,26,28)(H2,30,31,32)/t13-,16+,19-/m1/s1
InChIKeyZRCVFALIVRTWRZ-ACWOFJMJSA-N
MW532.55 g/mol
LogP4.30
Rot. Bonds7

About [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170210309) has the molecular formula C23H31F2N2O6PS and a molecular weight of 532.55 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID170210309
Molecular FormulaC23H31F2N2O6PS
Molecular Weight532.55 g/mol
Exact Mass532.16
IUPAC Name[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCCO[C@H]1CCN(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C23H31F2N2O6PS/c1-6-33-16-9-10-27(13(16)2)21(29)19(22(3,4)5)26-20(28)18-12-14-11-15(7-8-17(14)35-18)23(24,25)34(30,31)32/h7-8,11-13,16,19H,6,9-10H2,1-5H3,(H,26,28)(H2,30,31,32)/t13-,16+,19-/m1/s1
InChIKeyZRCVFALIVRTWRZ-ACWOFJMJSA-N
XLogP4.30
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170210309) is [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CCO[C@H]1CCN(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)[C@@H]1C.
What is the InChIKey of [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ZRCVFALIVRTWRZ-ACWOFJMJSA-N. The full InChI is InChI=1S/C23H31F2N2O6PS/c1-6-33-16-9-10-27(13(16)2)21(29)19(22(3,4)5)26-20(28)18-12-14-11-15(7-8-17(14)35-18)23(24,25)34(30,31)32/h7-8,11-13,16,19H,6,9-10H2,1-5H3,(H,26,28)(H2,30,31,32)/t13-,16+,19-/m1/s1.
What are the key properties of [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 532.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2R,3S)-3-ethoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170210309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).