[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C28H36F2N3O6PS — CID 166594160

IUPAC[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
InChIInChI=1S/C28H36F2N3O6PS/c1-26(2,3)22(25(36)33-12-4-6-19(33)24(35)32-13-11-27(16-32)9-5-10-27)31-23(34)21-15-17-14-18(7-8-20(17)41-21)28(29,30)40(37,38)39/h7-8,14-15,19,22H,4-6,9-13,16H2,1-3H3,(H,31,34)(H2,37,38,39)/t19-,22+/m0/s1
InChIKeyKDCTYVUPIOIURR-SIKLNZKXSA-N
MW611.65 g/mol
LogP4.67
Rot. Bonds6

About [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594160) has the molecular formula C28H36F2N3O6PS and a molecular weight of 611.65 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594160
Molecular FormulaC28H36F2N3O6PS
Molecular Weight611.65 g/mol
Exact Mass611.20
IUPAC Name[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
InChIInChI=1S/C28H36F2N3O6PS/c1-26(2,3)22(25(36)33-12-4-6-19(33)24(35)32-13-11-27(16-32)9-5-10-27)31-23(34)21-15-17-14-18(7-8-20(17)41-21)28(29,30)40(37,38)39/h7-8,14-15,19,22H,4-6,9-13,16H2,1-3H3,(H,31,34)(H2,37,38,39)/t19-,22+/m0/s1
InChIKeyKDCTYVUPIOIURR-SIKLNZKXSA-N
XLogP4.67
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.65
LogP ≤ 54.67
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-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594160) is [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-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-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is KDCTYVUPIOIURR-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H36F2N3O6PS/c1-26(2,3)22(25(36)33-12-4-6-19(33)24(35)32-13-11-27(16-32)9-5-10-27)31-23(34)21-15-17-14-18(7-8-20(17)41-21)28(29,30)40(37,38)39/h7-8,14-15,19,22H,4-6,9-13,16H2,1-3H3,(H,31,34)(H2,37,38,39)/t19-,22+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 611.65 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-(6-azaspiro[3.4]octane-6-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).