(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

C29H30ClN3O4 — CID 511103

IUPAC(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
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIInChI=1S/C29H30ClN3O4/c1-17-25-23(33(26(17)34)28(36)21-8-9-21)14-16-32(25)29(37)24-3-2-15-31(24)27(35)20-6-4-18(5-7-20)19-10-12-22(30)13-11-19/h4-7,10-13,17,21,23-25H,2-3,8-9,14-16H2,1H3/t17-,23-,24-,25+/m0/s1
InChIKeyNDXXZYRRPKDQCK-YZEFDVQJSA-N
MW520.03 g/mol
LogP4.00
Rot. Bonds4

About (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

(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 (PubChem CID 511103) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID511103
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Name(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
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIInChI=1S/C29H30ClN3O4/c1-17-25-23(33(26(17)34)28(36)21-8-9-21)14-16-32(25)29(37)24-3-2-15-31(24)27(35)20-6-4-18(5-7-20)19-10-12-22(30)13-11-19/h4-7,10-13,17,21,23-25H,2-3,8-9,14-16H2,1H3/t17-,23-,24-,25+/m0/s1
InChIKeyNDXXZYRRPKDQCK-YZEFDVQJSA-N
XLogP4.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is NDXXZYRRPKDQCK-YZEFDVQJSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-17-25-23(33(26(17)34)28(36)21-8-9-21)14-16-32(25)29(37)24-3-2-15-31(24)27(35)20-6-4-18(5-7-20)19-10-12-22(30)13-11-19/h4-7,10-13,17,21,23-25H,2-3,8-9,14-16H2,1H3/t17-,23-,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.03 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).