N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide

C38H32FN3O4S — CID 58639821

IUPACN-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@@H](Cc1cccc(F)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1csc2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32FN3O4S/c39-27-15-9-10-24(20-27)21-30(40-36(44)34(25-11-3-1-4-12-25)26-13-5-2-6-14-26)38(46)41-19-18-31-35(41)32(43)22-42(31)37(45)29-23-47-33-17-8-7-16-28(29)33/h1-17,20,23,30-31,34-35H,18-19,21-22H2,(H,40,44)/t30-,31+,35-/m0/s1
InChIKeyZMIRJFAABSEFQJ-WIAUUWKYSA-N
MW645.76 g/mol
LogP5.59
Rot. Bonds8

About N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide

N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide (PubChem CID 58639821) has the molecular formula C38H32FN3O4S and a molecular weight of 645.76 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
PubChem CID58639821
Molecular FormulaC38H32FN3O4S
Molecular Weight645.76 g/mol
Exact Mass645.21
IUPAC NameN-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@@H](Cc1cccc(F)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1csc2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32FN3O4S/c39-27-15-9-10-24(20-27)21-30(40-36(44)34(25-11-3-1-4-12-25)26-13-5-2-6-14-26)38(46)41-19-18-31-35(41)32(43)22-42(31)37(45)29-23-47-33-17-8-7-16-28(29)33/h1-17,20,23,30-31,34-35H,18-19,21-22H2,(H,40,44)/t30-,31+,35-/m0/s1
InChIKeyZMIRJFAABSEFQJ-WIAUUWKYSA-N
XLogP5.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide with MolForge

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Related Compounds

N-[(2S)-1-[4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
CID 68961983
N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide
CID 68958862
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
CID 58640060
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide
CID 58640193
N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58639875
N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 142850930
N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 68957931
N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 68963539
N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-2,2-diphenylacetamide
CID 68966156
4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
CID 68962952
N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
CID 68963525
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide
CID 91506379

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide (CID 58639821) is N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide is O=C(N[C@@H](Cc1cccc(F)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1csc2ccccc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?
The InChIKey is ZMIRJFAABSEFQJ-WIAUUWKYSA-N. The full InChI is InChI=1S/C38H32FN3O4S/c39-27-15-9-10-24(20-27)21-30(40-36(44)34(25-11-3-1-4-12-25)26-13-5-2-6-14-26)38(46)41-19-18-31-35(41)32(43)22-42(31)37(45)29-23-47-33-17-8-7-16-28(29)33/h1-17,20,23,30-31,34-35H,18-19,21-22H2,(H,40,44)/t30-,31+,35-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?
N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide has a molecular weight of 645.76 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 58639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).