9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H30N4O3 — CID 72872525

About 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72872525) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72872525
• Molecular Formula: C20H30N4O3
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.23
• IUPAC Name: 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: C[C@H](O)[C@@H](N)C(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1
• InChI: InChI=1S/C20H30N4O3/c1-15(25)18(21)19(27)23-12-7-20(8-13-23)6-2-17(26)24(14-20)11-5-16-3-9-22-10-4-16/h3-4,9-10,15,18,25H,2,5-8,11-14,21H2,1H3/t15-,18+/m0/s1
• InChIKey: OBGDZWUVXDMSDZ-MAUKXSAKSA-N
• XLogP: 0.56
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72872525) is 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is C[C@H](O)[C@@H](N)C(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1.

What is the InChIKey of 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is OBGDZWUVXDMSDZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(25)18(21)19(27)23-12-7-20(8-13-23)6-2-17(26)24(14-20)11-5-16-3-9-22-10-4-16/h3-4,9-10,15,18,25H,2,5-8,11-14,21H2,1H3/t15-,18+/m0/s1.

What are the key properties of 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 374.49 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72872525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).