(2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C37H46N6O5 — CID 166535600

About (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 166535600) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535600
• Molecular Formula: C37H46N6O5
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.35
• IUPAC Name: (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccccc2C#N)cc1)c1cc(N2CC3(CCN(CCO)CC3)C2)no1
• InChI: InChI=1S/C37H46N6O5/c1-24(2)34(32-19-33(40-48-32)42-22-37(23-42)12-14-41(15-13-37)16-17-44)36(47)43-21-29(45)18-31(43)35(46)39-25(3)26-8-10-27(11-9-26)30-7-5-4-6-28(30)20-38/h4-11,19,24-25,29,31,34,44-45H,12-18,21-23H2,1-3H3,(H,39,46)/t25-,29+,31-,34+/m0/s1
• InChIKey: IKALAWCGKMUIMG-JZPVVVLJSA-N
• XLogP: 3.69
• TPSA: 146.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 166535600) is (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccccc2C#N)cc1)c1cc(N2CC3(CCN(CCO)CC3)C2)no1.

What is the InChIKey of (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IKALAWCGKMUIMG-JZPVVVLJSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-24(2)34(32-19-33(40-48-32)42-22-37(23-42)12-14-41(15-13-37)16-17-44)36(47)43-21-29(45)18-31(43)35(46)39-25(3)26-8-10-27(11-9-26)30-7-5-4-6-28(30)20-38/h4-11,19,24-25,29,31,34,44-45H,12-18,21-23H2,1-3H3,(H,39,46)/t25-,29+,31-,34+/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 654.81 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-[4-(2-cyanophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-2-[3-[7-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).