(2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione

C31H41N3O4 — CID 161495664

About (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione

(2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione (PubChem CID 161495664) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione.

Molecular Properties

• Compound Name: (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione
• PubChem CID: 161495664
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione
• SMILES: CC[C@@](C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N1CCCC2(C1)C(=O)N(C)C[C@H]2c1ccccc1
• InChI: InChI=1S/C31H41N3O4/c1-4-30(2,32)27(35)18-25(21-38-20-23-12-7-5-8-13-23)28(36)34-17-11-16-31(22-34)26(19-33(3)29(31)37)24-14-9-6-10-15-24/h5-10,12-15,25-26H,4,11,16-22,32H2,1-3H3/t25-,26+,30-,31?/m1/s1
• InChIKey: WGDXZFUHYAOHLV-CQHWCUOKSA-N
• XLogP: 3.77
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione?

The IUPAC name of (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione (CID 161495664) is (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione.

What is the SMILES notation for (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione?

The canonical SMILES for (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione is CC[C@@](C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N1CCCC2(C1)C(=O)N(C)C[C@H]2c1ccccc1.

What is the InChIKey of (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione?

The InChIKey is WGDXZFUHYAOHLV-CQHWCUOKSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-4-30(2,32)27(35)18-25(21-38-20-23-12-7-5-8-13-23)28(36)34-17-11-16-31(22-34)26(19-33(3)29(31)37)24-14-9-6-10-15-24/h5-10,12-15,25-26H,4,11,16-22,32H2,1-3H3/t25-,26+,30-,31?/m1/s1.

What are the key properties of (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione?

(2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione has a molecular weight of 519.69 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-amino-5-methyl-1-[(4S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-2-(phenylmethoxymethyl)heptane-1,4-dione is sourced from PubChem (CID 161495664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).