(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H35FN4O4 — CID 165140682

IUPAC(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CC(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)=NO2)C1
InChIInChI=1S/C30H35FN4O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(37)26-15-24(31)17-35(26)29(38)25-16-30(39-33-25)13-14-34(18-30)20(3)36/h4-12,19,24,26-27H,13-18H2,1-3H3,(H,32,37)/t24-,26+,27+,30?/m1/s1
InChIKeyOFFFLUDAINQAOG-ALOVATAFSA-N
MW534.63 g/mol
LogP3.72
Rot. Bonds6

About (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140682) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140682
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CC(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)=NO2)C1
InChIInChI=1S/C30H35FN4O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(37)26-15-24(31)17-35(26)29(38)25-16-30(39-33-25)13-14-34(18-30)20(3)36/h4-12,19,24,26-27H,13-18H2,1-3H3,(H,32,37)/t24-,26+,27+,30?/m1/s1
InChIKeyOFFFLUDAINQAOG-ALOVATAFSA-N
XLogP3.72
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-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-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140682) is (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC2(CC(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)=NO2)C1.
What is the InChIKey of (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OFFFLUDAINQAOG-ALOVATAFSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(37)26-15-24(31)17-35(26)29(38)25-16-30(39-33-25)13-14-34(18-30)20(3)36/h4-12,19,24,26-27H,13-18H2,1-3H3,(H,32,37)/t24-,26+,27+,30?/m1/s1.
What are the key properties of (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).