propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C38H50N4O4 — CID 126574280

About propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574280) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574280
• Molecular Formula: C38H50N4O4
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.38
• IUPAC Name: propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCNC3)CC2)c1-c1ccc(C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C38H50N4O4/c1-25(2)45-36(44)34(46-37(5,6)7)32-27(4)41-26(3)31(33(32)42-21-18-38(19-22-42)17-20-39-24-38)29-13-15-30(16-14-29)35(43)40-23-28-11-9-8-10-12-28/h8-16,25,34,39H,17-24H2,1-7H3,(H,40,43)/t34-/m0/s1
• InChIKey: DJJNMXDFUGQGCZ-UMSFTDKQSA-N
• XLogP: 6.68
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574280) is propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCNC3)CC2)c1-c1ccc(C(=O)NCc2ccccc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DJJNMXDFUGQGCZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-25(2)45-36(44)34(46-37(5,6)7)32-27(4)41-26(3)31(33(32)42-21-18-38(19-22-42)17-20-39-24-38)29-13-15-30(16-14-29)35(43)40-23-28-11-9-8-10-12-28/h8-16,25,34,39H,17-24H2,1-7H3,(H,40,43)/t34-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 626.84 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126574280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).