(5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H31N3O4 — CID 7024092

About (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7024092) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 7024092
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1C
• InChI: InChI=1S/C21H31N3O4/c1-13-8-6-7-9-21(13)19(26)23(20(27)22-21)11-18(25)17-10-14(2)24(16(17)4)15(3)12-28-5/h10,13,15H,6-9,11-12H2,1-5H3,(H,22,27)/t13-,15-,21-/m0/s1
• InChIKey: JTYFUNWYLQZNBQ-YHQOMNDMSA-N
• XLogP: 3.00
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7024092) is (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1C.

What is the InChIKey of (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is JTYFUNWYLQZNBQ-YHQOMNDMSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13-8-6-7-9-21(13)19(26)23(20(27)22-21)11-18(25)17-10-14(2)24(16(17)4)15(3)12-28-5/h10,13,15H,6-9,11-12H2,1-5H3,(H,22,27)/t13-,15-,21-/m0/s1.

What are the key properties of (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

(5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 389.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7024092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).