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

C36H34FN3O4 — CID 71025874

IUPACN-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@H]3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C36H34FN3O4/c1-22(2)24-12-14-26(15-13-24)34(42)38-30(20-23-10-16-27(37)17-11-23)36(44)39-19-18-31-33(39)32(41)21-40(31)35(43)29-9-5-7-25-6-3-4-8-28(25)29/h3-17,22,30-31,33H,18-21H2,1-2H3,(H,38,42)/t30-,31+,33-/m0/s1
InChIKeyNRWNEKZAYRZWDG-PZWMIYICSA-N
MW591.68 g/mol
LogP5.14
Rot. Bonds7

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

N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide (PubChem CID 71025874) has the molecular formula C36H34FN3O4 and a molecular weight of 591.68 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide
PubChem CID71025874
Molecular FormulaC36H34FN3O4
Molecular Weight591.68 g/mol
Exact Mass591.25
IUPAC NameN-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@H]3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C36H34FN3O4/c1-22(2)24-12-14-26(15-13-24)34(42)38-30(20-23-10-16-27(37)17-11-23)36(44)39-19-18-31-33(39)32(41)21-40(31)35(43)29-9-5-7-25-6-3-4-8-28(25)29/h3-17,22,30-31,33H,18-21H2,1-2H3,(H,38,42)/t30-,31+,33-/m0/s1
InChIKeyNRWNEKZAYRZWDG-PZWMIYICSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide (CID 71025874) is N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@H]3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide?
The InChIKey is NRWNEKZAYRZWDG-PZWMIYICSA-N. The full InChI is InChI=1S/C36H34FN3O4/c1-22(2)24-12-14-26(15-13-24)34(42)38-30(20-23-10-16-27(37)17-11-23)36(44)39-19-18-31-33(39)32(41)21-40(31)35(43)29-9-5-7-25-6-3-4-8-28(25)29/h3-17,22,30-31,33H,18-21H2,1-2H3,(H,38,42)/t30-,31+,33-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide?
N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide has a molecular weight of 591.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 71025874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).