(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C26H33N3O4 — CID 511087

IUPAC(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-15(2)17-6-8-18(9-7-17)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(3)23(30)29(20)25(32)19-10-11-19/h6-9,15-16,19-22H,4-5,10-14H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKeyRHAFCBGUNMILGM-IRNNPGBSSA-N
MW451.57 g/mol
LogP2.80
Rot. Bonds4

About (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 511087) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID511087
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-15(2)17-6-8-18(9-7-17)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(3)23(30)29(20)25(32)19-10-11-19/h6-9,15-16,19-22H,4-5,10-14H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKeyRHAFCBGUNMILGM-IRNNPGBSSA-N
XLogP2.80
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

N-((S)-1-((3aR,6aS)-4-benzoyl-6-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl)-4-methyl-1-oxopentan-2-yl)-4-tert-butylbenzamide
CID 11191320
2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
(S)-2-(3-oxo-3-(2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)propyl)isoindoline-1,3-dione
CID 25155839
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-phenylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511086
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511089
{4-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10885135
((S)-2-Cyclopentanecarbonyl-pyrrolidin-1-yl)-{3-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-methanone
CID 10994261
(1S,2R,6S,7R)-11-benzoyl-9-ethyl-4,7-dimethyl-4,9,11-triazatricyclo[5.3.1.02,6]undecane-3,5,8-trione
CID 44142977
(1S,2R,6S,7R)-4-benzyl-11-(4-tert-butylbenzoyl)-9-ethyl-7-methyl-4,9,11-triazatricyclo[5.3.1.02,6]undecane-3,5,8-trione
CID 44142992
(1S,2R,6S,7R)-7-benzyl-4,9-dimethyl-11-(4-methylbenzoyl)-4,9,11-triazatricyclo[5.3.1.02,6]undecane-3,5,8-trione
CID 44143021
Cyclopentyl-((R)-1-{3-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidin-2-yl)-methanone
CID 44360061
{4-[2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 44360790

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 511087) is (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1.
What is the InChIKey of (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is RHAFCBGUNMILGM-IRNNPGBSSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-15(2)17-6-8-18(9-7-17)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(3)23(30)29(20)25(32)19-10-11-19/h6-9,15-16,19-22H,4-5,10-14H2,1-3H3/t16-,20-,21-,22+/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 451.57 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).