(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

C29H31ClN4O4 — CID 511101

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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIInChI=1S/C29H31ClN4O4/c1-17-25-23(34(26(17)35)27(36)20-4-5-20)14-16-33(25)28(37)24-3-2-15-32(24)29(38)31-22-12-8-19(9-13-22)18-6-10-21(30)11-7-18/h6-13,17,20,23-25H,2-5,14-16H2,1H3,(H,31,38)/t17-,23-,24-,25+/m0/s1
InChIKeyFDZJCEDCYMJMPU-YZEFDVQJSA-N
MW535.04 g/mol
LogP4.39
Rot. Bonds4

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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 511101) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID511101
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIInChI=1S/C29H31ClN4O4/c1-17-25-23(34(26(17)35)27(36)20-4-5-20)14-16-33(25)28(37)24-3-2-15-32(24)29(38)31-22-12-8-19(9-13-22)18-6-10-21(30)11-7-18/h6-13,17,20,23-25H,2-5,14-16H2,1H3,(H,31,38)/t17-,23-,24-,25+/m0/s1
InChIKeyFDZJCEDCYMJMPU-YZEFDVQJSA-N
XLogP4.39
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.39
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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide with MolForge

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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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide (CID 511101) 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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)[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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FDZJCEDCYMJMPU-YZEFDVQJSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-17-25-23(34(26(17)35)27(36)20-4-5-20)14-16-33(25)28(37)24-3-2-15-32(24)29(38)31-22-12-8-19(9-13-22)18-6-10-21(30)11-7-18/h6-13,17,20,23-25H,2-5,14-16H2,1H3,(H,31,38)/t17-,23-,24-,25+/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-[4-(4-chlorophenyl)phenyl]pyrrolidine-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 4.39, 4 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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 511101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).