[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C34H39F2N4O6PS2 — CID 169067220

IUPAC[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCCN(C(=O)[C@@H]1CCCCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C34H39F2N4O6PS2/c1-5-39(32-37-20-27(49-32)21-12-8-6-9-13-21)30(42)24-14-10-7-11-17-40(24)31(43)28(33(2,3)4)38-29(41)26-19-22-18-23(15-16-25(22)48-26)34(35,36)47(44,45)46/h6,8-9,12-13,15-16,18-20,24,28H,5,7,10-11,14,17H2,1-4H3,(H,38,41)(H2,44,45,46)/t24-,28+/m0/s1
InChIKeyLJLIPIVWRVSLOS-RBJSKKJNSA-N
MW732.81 g/mol
LogP7.22
Rot. Bonds9

About [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067220) has the molecular formula C34H39F2N4O6PS2 and a molecular weight of 732.81 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-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-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067220
Molecular FormulaC34H39F2N4O6PS2
Molecular Weight732.81 g/mol
Exact Mass732.20
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCCN(C(=O)[C@@H]1CCCCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C34H39F2N4O6PS2/c1-5-39(32-37-20-27(49-32)21-12-8-6-9-13-21)30(42)24-14-10-7-11-17-40(24)31(43)28(33(2,3)4)38-29(41)26-19-22-18-23(15-16-25(22)48-26)34(35,36)47(44,45)46/h6,8-9,12-13,15-16,18-20,24,28H,5,7,10-11,14,17H2,1-4H3,(H,38,41)(H2,44,45,46)/t24-,28+/m0/s1
InChIKeyLJLIPIVWRVSLOS-RBJSKKJNSA-N
XLogP7.22
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067300
[[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067119
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067274
[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067021
[[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209759
[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067225
[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067031
[[2-[[(2S)-1-[(2S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594180
[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209523
[[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067280
[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-iodophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067534
[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067158

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-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-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067220) is [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-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-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-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-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CCN(C(=O)[C@@H]1CCCCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ncc(-c2ccccc2)s1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is LJLIPIVWRVSLOS-RBJSKKJNSA-N. The full InChI is InChI=1S/C34H39F2N4O6PS2/c1-5-39(32-37-20-27(49-32)21-12-8-6-9-13-21)30(42)24-14-10-7-11-17-40(24)31(43)28(33(2,3)4)38-29(41)26-19-22-18-23(15-16-25(22)48-26)34(35,36)47(44,45)46/h6,8-9,12-13,15-16,18-20,24,28H,5,7,10-11,14,17H2,1-4H3,(H,38,41)(H2,44,45,46)/t24-,28+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 732.81 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).