(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide

C27H30N4O4 — CID 511096

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc4ccccc34)[C@H]12
InChIInChI=1S/C27H30N4O4/c1-16-23-21(31(24(16)32)25(33)18-11-12-18)13-15-30(23)26(34)22-10-5-14-29(22)27(35)28-20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3,(H,28,35)/t16-,21-,22-,23+/m0/s1
InChIKeyCWALSWVAFKKYSV-YMPRXVIZSA-N
MW474.56 g/mol
LogP3.22
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide (PubChem CID 511096) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide
PubChem CID511096
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc4ccccc34)[C@H]12
InChIInChI=1S/C27H30N4O4/c1-16-23-21(31(24(16)32)25(33)18-11-12-18)13-15-30(23)26(34)22-10-5-14-29(22)27(35)28-20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3,(H,28,35)/t16-,21-,22-,23+/m0/s1
InChIKeyCWALSWVAFKKYSV-YMPRXVIZSA-N
XLogP3.22
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511091
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 511093
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511097
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 511098
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide
CID 511101
(2S)-2-[(3aS,6S,6aR)-4-[(2R,3S)-2,3-dimethylcyclopropanecarbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511106
2-[(4-Naphthalen-1-ylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 11303020
2-[4-(4-Naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 11395651
1-[(1R,3S)-3-((S)-1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclopentyl]-3-naphthalen-1-yl-urea
CID 44381847
1-[(1R,3R)-3-((S)-1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclopentyl]-3-naphthalen-1-yl-urea
CID 44381928
1-[(1S,3R)-3-((S)-1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclopentyl]-3-naphthalen-1-yl-urea
CID 44381966
(2S)-2-{[(3aS,6S,6aR)-4-(Cyclopropylcarbonyl)-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-phenylpyrrolidine-1-carboxamide
CID 511100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide (CID 511096) is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc4ccccc34)[C@H]12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The InChIKey is CWALSWVAFKKYSV-YMPRXVIZSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-16-23-21(31(24(16)32)25(33)18-11-12-18)13-15-30(23)26(34)22-10-5-14-29(22)27(35)28-20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3,(H,28,35)/t16-,21-,22-,23+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 511096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).