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

C30H50N4O4 — CID 53301774

IUPAC(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C30H50N4O4/c1-22(2)17-26-21-32(29(37)30(38)34(26)20-24-13-7-4-8-14-24)16-10-9-15-25-18-31-27(35)28(36)33(25)19-23-11-5-3-6-12-23/h22-26H,3-21H2,1-2H3,(H,31,35)/t25-,26+/m1/s1
InChIKeyBPRFYOPUSRTEBL-FTJBHMTQSA-N
MW530.75 g/mol
LogP3.73
Rot. Bonds11

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

(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 53301774) has the molecular formula C30H50N4O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
PubChem CID53301774
Molecular FormulaC30H50N4O4
Molecular Weight530.75 g/mol
Exact Mass530.38
IUPAC Name(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C30H50N4O4/c1-22(2)17-26-21-32(29(37)30(38)34(26)20-24-13-7-4-8-14-24)16-10-9-15-25-18-31-27(35)28(36)33(25)19-23-11-5-3-6-12-23/h22-26H,3-21H2,1-2H3,(H,31,35)/t25-,26+/m1/s1
InChIKeyBPRFYOPUSRTEBL-FTJBHMTQSA-N
XLogP3.73
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (CID 53301774) is (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is BPRFYOPUSRTEBL-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H50N4O4/c1-22(2)17-26-21-32(29(37)30(38)34(26)20-24-13-7-4-8-14-24)16-10-9-15-25-18-31-27(35)28(36)33(25)19-23-11-5-3-6-12-23/h22-26H,3-21H2,1-2H3,(H,31,35)/t25-,26+/m1/s1.
What are the key properties of (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 530.75 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 53301774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).