(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

C22H30N4O3 — CID 511112

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@@H]3NC(=O)[C@@H](C)[C@H]32)cc1
InChIInChI=1S/C22H30N4O3/c1-13(2)15-6-8-16(9-7-15)23-22(29)25-11-4-5-18(25)21(28)26-12-10-17-19(26)14(3)20(27)24-17/h6-9,13-14,17-19H,4-5,10-12H2,1-3H3,(H,23,29)(H,24,27)/t14-,17-,18-,19+/m0/s1
InChIKeyGULWWYWVYSYBDS-UDTPNQRGSA-N
MW398.51 g/mol
LogP2.54
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 511112) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511112
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@@H]3NC(=O)[C@@H](C)[C@H]32)cc1
InChIInChI=1S/C22H30N4O3/c1-13(2)15-6-8-16(9-7-15)23-22(29)25-11-4-5-18(25)21(28)26-12-10-17-19(26)14(3)20(27)24-17/h6-9,13-14,17-19H,4-5,10-12H2,1-3H3,(H,23,29)(H,24,27)/t14-,17-,18-,19+/m0/s1
InChIKeyGULWWYWVYSYBDS-UDTPNQRGSA-N
XLogP2.54
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511112) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@@H]3NC(=O)[C@@H](C)[C@H]32)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is GULWWYWVYSYBDS-UDTPNQRGSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-13(2)15-6-8-16(9-7-15)23-22(29)25-11-4-5-18(25)21(28)26-12-10-17-19(26)14(3)20(27)24-17/h6-9,13-14,17-19H,4-5,10-12H2,1-3H3,(H,23,29)(H,24,27)/t14-,17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 511112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).