[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C38H43F2N4O7PS — CID 166594166

IUPAC[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43F2N4O7PS/c1-37(2,3)33(41-34(46)31-23-26-22-27(15-18-30(26)53-31)38(39,40)52(49,50)51)36(48)44-20-9-12-29(44)35(47)43(21-19-32(45)42(4)5)28-16-13-25(14-17-28)24-10-7-6-8-11-24/h6-8,10-11,13-18,22-23,29,33H,9,12,19-21H2,1-5H3,(H,41,46)(H2,49,50,51)/t29-,33+/m0/s1
InChIKeyDHLZLKOYNXQHSK-RYCFQHDISA-N
MW768.82 g/mol
LogP6.44
Rot. Bonds11

About [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594166) has the molecular formula C38H43F2N4O7PS and a molecular weight of 768.82 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594166
Molecular FormulaC38H43F2N4O7PS
Molecular Weight768.82 g/mol
Exact Mass768.26
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43F2N4O7PS/c1-37(2,3)33(41-34(46)31-23-26-22-27(15-18-30(26)53-31)38(39,40)52(49,50)51)36(48)44-20-9-12-29(44)35(47)43(21-19-32(45)42(4)5)28-16-13-25(14-17-28)24-10-7-6-8-11-24/h6-8,10-11,13-18,22-23,29,33H,9,12,19-21H2,1-5H3,(H,41,46)(H2,49,50,51)/t29-,33+/m0/s1
InChIKeyDHLZLKOYNXQHSK-RYCFQHDISA-N
XLogP6.44
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 56.44
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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594166) is [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is DHLZLKOYNXQHSK-RYCFQHDISA-N. The full InChI is InChI=1S/C38H43F2N4O7PS/c1-37(2,3)33(41-34(46)31-23-26-22-27(15-18-30(26)53-31)38(39,40)52(49,50)51)36(48)44-20-9-12-29(44)35(47)43(21-19-32(45)42(4)5)28-16-13-25(14-17-28)24-10-7-6-8-11-24/h6-8,10-11,13-18,22-23,29,33H,9,12,19-21H2,1-5H3,(H,41,46)(H2,49,50,51)/t29-,33+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 768.82 g/mol, XLogP of 6.44, 11 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-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).