[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H38BrF2N4O7PS — CID 166594164

IUPAC[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-17-19-16-20(11-12-24(19)48-25)32(34,35)47(44,45)46)30(43)39-14-7-10-23(39)29(42)38(15-13-26(40)37(4)5)22-9-6-8-21(33)18-22/h6,8-9,11-12,16-18,23,27H,7,10,13-15H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1
InChIKeyJSHUPKBNWQSVSK-WNCULLNHSA-N
MW771.62 g/mol
LogP5.54
Rot. Bonds10

About [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594164) has the molecular formula C32H38BrF2N4O7PS and a molecular weight of 771.62 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]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-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594164
Molecular FormulaC32H38BrF2N4O7PS
Molecular Weight771.62 g/mol
Exact Mass770.14
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-17-19-16-20(11-12-24(19)48-25)32(34,35)47(44,45)46)30(43)39-14-7-10-23(39)29(42)38(15-13-26(40)37(4)5)22-9-6-8-21(33)18-22/h6,8-9,11-12,16-18,23,27H,7,10,13-15H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1
InChIKeyJSHUPKBNWQSVSK-WNCULLNHSA-N
XLogP5.54
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.62
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]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-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594164) is [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]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-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]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-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is JSHUPKBNWQSVSK-WNCULLNHSA-N. The full InChI is InChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-17-19-16-20(11-12-24(19)48-25)32(34,35)47(44,45)46)30(43)39-14-7-10-23(39)29(42)38(15-13-26(40)37(4)5)22-9-6-8-21(33)18-22/h6,8-9,11-12,16-18,23,27H,7,10,13-15H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 771.62 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).