(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

C27H29N3O4 — CID 511089

IUPAC(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
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)[C@H]12
InChIInChI=1S/C27H29N3O4/c1-16-23-21(30(24(16)31)25(32)18-11-12-18)13-15-29(23)27(34)22-10-5-14-28(22)26(33)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3/t16-,21-,22-,23+/m0/s1
InChIKeyKDXGRHMVARRQKE-YMPRXVIZSA-N
MW459.55 g/mol
LogP2.83
Rot. Bonds3

About (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

(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 (PubChem CID 511089) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID511089
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(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
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)[C@H]12
InChIInChI=1S/C27H29N3O4/c1-16-23-21(30(24(16)31)25(32)18-11-12-18)13-15-29(23)27(34)22-10-5-14-28(22)26(33)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3/t16-,21-,22-,23+/m0/s1
InChIKeyKDXGRHMVARRQKE-YMPRXVIZSA-N
XLogP2.83
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.83
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-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(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
(3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(4-isopropyl-benzoyl)-pyrrolidine-2-carbonyl]-3-methyl-hexahydro-pyrrolo[3,2-b]pyrrol-2-one
CID 511087
[(3R,4R)-4-amino-1-(naphthalene-2-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443301
(3aS,6S,6aR)-1-[(2S)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511103
(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 50985914
(3aS,6S,6aR)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 490609
(3aR,6R,6aS)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 490610
4-Acetyl-1-(1-benzoyl-pyrrolidine-2-carbonyl)-6-methyl-hexahydro-cyclopenta[b]pyrrol-5-one
CID 10894271
(3aR,6R,6aS)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 11025393
(2S)-N-[(2S)-4-amino-1,4-dioxo-1-[(2S)-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 134139812
(2S,4R)-4-amino-N-isopropyl-1-(1-naphthoyl)pyrrolidine-2-carboxamide
CID 56721302
(3aR*,6aS*)-2-methyl-5-[(1-oxoisoquinolin-2(1H)-yl)acetyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 72875015

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)[C@H]12.
What is the InChIKey of (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?
The InChIKey is KDXGRHMVARRQKE-YMPRXVIZSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16-23-21(30(24(16)31)25(32)18-11-12-18)13-15-29(23)27(34)22-10-5-14-28(22)26(33)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3/t16-,21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.55 g/mol, XLogP of 2.83, 3 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-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).