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

C30H36FN3O4 — CID 165139947

IUPAC(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@@H]2[C@@H](C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CO[C@@H]2C1
InChIInChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)28(21-7-5-4-6-8-21)32-29(36)26-13-23(31)14-34(26)30(37)25-17-38-27-16-33(19(3)35)15-24(25)27/h4-12,18,23-28H,13-17H2,1-3H3,(H,32,36)/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyKLUMLRYQDJKYRM-NUFRCSJQSA-N
MW521.63 g/mol
LogP3.45
Rot. Bonds6

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

(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139947) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139947
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@@H]2[C@@H](C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CO[C@@H]2C1
InChIInChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)28(21-7-5-4-6-8-21)32-29(36)26-13-23(31)14-34(26)30(37)25-17-38-27-16-33(19(3)35)15-24(25)27/h4-12,18,23-28H,13-17H2,1-3H3,(H,32,36)/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyKLUMLRYQDJKYRM-NUFRCSJQSA-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-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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(2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138382
(2S,4R)-1-[(2R,3aR,6aR)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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CID 165139415
(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
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(2S,4R)-1-[(3aR,6S,6aR)-4-acetyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139947) is (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@@H]2[C@@H](C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CO[C@@H]2C1.
What is the InChIKey of (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KLUMLRYQDJKYRM-NUFRCSJQSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)28(21-7-5-4-6-8-21)32-29(36)26-13-23(31)14-34(26)30(37)25-17-38-27-16-33(19(3)35)15-24(25)27/h4-12,18,23-28H,13-17H2,1-3H3,(H,32,36)/t23-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-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-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).