(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

C30H36FN3O4 — CID 165140419

IUPAC(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
SMILESCC(=O)N1C[C@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@H]2OCC[C@H]21
InChIInChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-29(36)26-15-23(31)16-34(26)30(37)24-17-33(19(3)35)25-13-14-38-28(24)25/h4-12,18,23-28H,13-17H2,1-3H3,(H,32,36)/t23-,24+,25-,26+,27+,28-/m1/s1
InChIKeyNPYYUZRPJLZHJW-XZTPWNLHSA-N
MW521.63 g/mol
LogP3.59
Rot. Bonds6

About (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

(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 (PubChem CID 165140419) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165140419
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name(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
SMILESCC(=O)N1C[C@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@H]2OCC[C@H]21
InChIInChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-29(36)26-15-23(31)16-34(26)30(37)24-17-33(19(3)35)25-13-14-38-28(24)25/h4-12,18,23-28H,13-17H2,1-3H3,(H,32,36)/t23-,24+,25-,26+,27+,28-/m1/s1
InChIKeyNPYYUZRPJLZHJW-XZTPWNLHSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 165140419) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C[C@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)[C@H]2OCC[C@H]21.
What is the InChIKey of (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?
The InChIKey is NPYYUZRPJLZHJW-XZTPWNLHSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-29(36)26-15-23(31)16-34(26)30(37)24-17-33(19(3)35)25-13-14-38-28(24)25/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-[(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?
(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 has a molecular weight of 521.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165140419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).