9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one

C23H40N4O3 — CID 138749163

IUPAC9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCCNC3=O)CC2)C1=O
InChIInChI=1S/C23H40N4O3/c1-16(2)14-18-20(28)27(13-10-24-18)19(15-17(3)4)21(29)26-11-7-23(8-12-26)6-5-9-25-22(23)30/h16-19,24H,5-15H2,1-4H3,(H,25,30)/t18-,19-/m0/s1
InChIKeyQVGHESHEMGSAHI-OALUTQOASA-N
MW420.60 g/mol
LogP1.77
Rot. Bonds6

About 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one

9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 138749163) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID138749163
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCCNC3=O)CC2)C1=O
InChIInChI=1S/C23H40N4O3/c1-16(2)14-18-20(28)27(13-10-24-18)19(15-17(3)4)21(29)26-11-7-23(8-12-26)6-5-9-25-22(23)30/h16-19,24H,5-15H2,1-4H3,(H,25,30)/t18-,19-/m0/s1
InChIKeyQVGHESHEMGSAHI-OALUTQOASA-N
XLogP1.77
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 138749163) is 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCCNC3=O)CC2)C1=O.
What is the InChIKey of 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is QVGHESHEMGSAHI-OALUTQOASA-N. The full InChI is InChI=1S/C23H40N4O3/c1-16(2)14-18-20(28)27(13-10-24-18)19(15-17(3)4)21(29)26-11-7-23(8-12-26)6-5-9-25-22(23)30/h16-19,24H,5-15H2,1-4H3,(H,25,30)/t18-,19-/m0/s1.
What are the key properties of 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 420.60 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 138749163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).