(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C32H40FN3O3 — CID 167188539

IUPAC(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CCCC2C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C32H40FN3O3/c1-21(2)23-11-13-25(14-12-23)29(24-8-5-4-6-9-24)34-30(38)28-18-26(33)19-36(28)31(39)27-10-7-15-32(27)16-17-35(20-32)22(3)37/h4-6,8-9,11-14,21,26-29H,7,10,15-20H2,1-3H3,(H,34,38)/t26-,27?,28+,29+,32?/m1/s1
InChIKeyBDPBEKIUKBDNKG-ZXKNZSRUSA-N
MW533.69 g/mol
LogP4.99
Rot. Bonds6

About (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188539) has the molecular formula C32H40FN3O3 and a molecular weight of 533.69 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188539
Molecular FormulaC32H40FN3O3
Molecular Weight533.69 g/mol
Exact Mass533.31
IUPAC Name(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CCCC2C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C32H40FN3O3/c1-21(2)23-11-13-25(14-12-23)29(24-8-5-4-6-9-24)34-30(38)28-18-26(33)19-36(28)31(39)27-10-7-15-32(27)16-17-35(20-32)22(3)37/h4-6,8-9,11-14,21,26-29H,7,10,15-20H2,1-3H3,(H,34,38)/t26-,27?,28+,29+,32?/m1/s1
InChIKeyBDPBEKIUKBDNKG-ZXKNZSRUSA-N
XLogP4.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-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-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188539) is (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC2(CCCC2C(=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-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BDPBEKIUKBDNKG-ZXKNZSRUSA-N. The full InChI is InChI=1S/C32H40FN3O3/c1-21(2)23-11-13-25(14-12-23)29(24-8-5-4-6-9-24)34-30(38)28-18-26(33)19-36(28)31(39)27-10-7-15-32(27)16-17-35(20-32)22(3)37/h4-6,8-9,11-14,21,26-29H,7,10,15-20H2,1-3H3,(H,34,38)/t26-,27?,28+,29+,32?/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetyl-2-azaspiro[4.4]nonane-9-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).