(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H36FN3O4 — CID 165140074

IUPAC(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H]2COC[C@@]2(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)30-17-33(20(3)35)14-24(30)16-38-18-30/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)/t24-,25+,26-,27-,30-/m0/s1
InChIKeyIYYBJXYLGVLORG-JAUZHHQJSA-N
MW521.63 g/mol
LogP3.45
Rot. Bonds6

About (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140074) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140074
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H]2COC[C@@]2(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)30-17-33(20(3)35)14-24(30)16-38-18-30/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)/t24-,25+,26-,27-,30-/m0/s1
InChIKeyIYYBJXYLGVLORG-JAUZHHQJSA-N
XLogP3.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140074) is (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H]2COC[C@@]2(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1.
What is the InChIKey of (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IYYBJXYLGVLORG-JAUZHHQJSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)30-17-33(20(3)35)14-24(30)16-38-18-30/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)/t24-,25+,26-,27-,30-/m0/s1.
What are the key properties of (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3aS,6aS)-5-acetyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).