(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione

C31H52N4O4 — CID 53299703

IUPAC(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C31H52N4O4/c1-23(2)19-27-22-33(30(38)31(39)35(27)21-25-13-7-4-8-14-25)17-10-9-15-26-20-32-28(36)29(37)34(26)18-16-24-11-5-3-6-12-24/h23-27H,3-22H2,1-2H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyAJNBAHVUOGJOFY-SVBPBHIXSA-N
MW544.78 g/mol
LogP4.12
Rot. Bonds12

About (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione

(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 53299703) has the molecular formula C31H52N4O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione
PubChem CID53299703
Molecular FormulaC31H52N4O4
Molecular Weight544.78 g/mol
Exact Mass544.40
IUPAC Name(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C31H52N4O4/c1-23(2)19-27-22-33(30(38)31(39)35(27)21-25-13-7-4-8-14-25)17-10-9-15-26-20-32-28(36)29(37)34(26)18-16-24-11-5-3-6-12-24/h23-27H,3-22H2,1-2H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyAJNBAHVUOGJOFY-SVBPBHIXSA-N
XLogP4.12
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione (CID 53299703) is (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is AJNBAHVUOGJOFY-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H52N4O4/c1-23(2)19-27-22-33(30(38)31(39)35(27)21-25-13-7-4-8-14-25)17-10-9-15-26-20-32-28(36)29(37)34(26)18-16-24-11-5-3-6-12-24/h23-27H,3-22H2,1-2H3,(H,32,36)/t26-,27-/m0/s1.
What are the key properties of (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione?
(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 544.78 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 53299703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).