[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H36F2N3O6PS — CID 169067140

IUPAC[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-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)N1CCCc2ccccc2C1
InChIInChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(12-13-24(21)44-25)31(32,33)43(40,41)42)29(39)36-15-7-11-23(36)28(38)35-14-6-10-19-8-4-5-9-20(19)18-35/h4-5,8-9,12-13,16-17,23,26H,6-7,10-11,14-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t23-,26+/m0/s1
InChIKeyYHFSNCYNXBEOGL-JYFHCDHNSA-N
MW647.68 g/mol
LogP5.24
Rot. Bonds6

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067140) has the molecular formula C31H36F2N3O6PS and a molecular weight of 647.68 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067140
Molecular FormulaC31H36F2N3O6PS
Molecular Weight647.68 g/mol
Exact Mass647.20
IUPAC Name[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-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)N1CCCc2ccccc2C1
InChIInChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(12-13-24(21)44-25)31(32,33)43(40,41)42)29(39)36-15-7-11-23(36)28(38)35-14-6-10-19-8-4-5-9-20(19)18-35/h4-5,8-9,12-13,16-17,23,26H,6-7,10-11,14-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t23-,26+/m0/s1
InChIKeyYHFSNCYNXBEOGL-JYFHCDHNSA-N
XLogP5.24
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067140) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-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)N1CCCc2ccccc2C1.
What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is YHFSNCYNXBEOGL-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(12-13-24(21)44-25)31(32,33)43(40,41)42)29(39)36-15-7-11-23(36)28(38)35-14-6-10-19-8-4-5-9-20(19)18-35/h4-5,8-9,12-13,16-17,23,26H,6-7,10-11,14-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t23-,26+/m0/s1.
What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 647.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).