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

C39H35N3O4S — CID 68961983

IUPACN-[(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
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2csc3ccccc23)c1
InChIInChI=1S/C39H35N3O4S/c1-25-11-10-12-26(21-25)22-31(40-37(44)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)39(46)41-20-19-32-36(41)33(43)23-42(32)38(45)30-24-47-34-18-9-8-17-29(30)34/h2-18,21,24,31-32,35-36H,19-20,22-23H2,1H3,(H,40,44)/t31-,32?,36?/m0/s1
InChIKeyRPWJTVFEDHJVMB-AQYZJEGOSA-N
MW641.79 g/mol
LogP5.76
Rot. Bonds8

About 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

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 (PubChem CID 68961983) has the molecular formula C39H35N3O4S and a molecular weight of 641.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68961983
Molecular FormulaC39H35N3O4S
Molecular Weight641.79 g/mol
Exact Mass641.23
IUPAC NameN-[(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
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2csc3ccccc23)c1
InChIInChI=1S/C39H35N3O4S/c1-25-11-10-12-26(21-25)22-31(40-37(44)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)39(46)41-20-19-32-36(41)33(43)23-42(32)38(45)30-24-47-34-18-9-8-17-29(30)34/h2-18,21,24,31-32,35-36H,19-20,22-23H2,1H3,(H,40,44)/t31-,32?,36?/m0/s1
InChIKeyRPWJTVFEDHJVMB-AQYZJEGOSA-N
XLogP5.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(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
N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
CID 68961224
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
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-(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-[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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2csc3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is RPWJTVFEDHJVMB-AQYZJEGOSA-N. The full InChI is InChI=1S/C39H35N3O4S/c1-25-11-10-12-26(21-25)22-31(40-37(44)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)39(46)41-20-19-32-36(41)33(43)23-42(32)38(45)30-24-47-34-18-9-8-17-29(30)34/h2-18,21,24,31-32,35-36H,19-20,22-23H2,1H3,(H,40,44)/t31-,32?,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.79 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).