3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione

C29H41N3O6 — CID 163962149

IUPAC3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCC(=O)N1C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C1
InChIInChI=1S/C29H41N3O6/c1-27(2,3)19-13-23(35)31(25(19)37)17-12-18(32-24(36)14-20(26(32)38)28(4,5)6)16-30(15-17)22(34)11-10-21(33)29(7,8)9/h13-14,17-18H,10-12,15-16H2,1-9H3/t17-,18+
InChIKeyYOBMWIFHGUVQNM-HDICACEKSA-N
MW527.66 g/mol
LogP3.03
Rot. Bonds5

About 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione

3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione (PubChem CID 163962149) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione
PubChem CID163962149
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCC(=O)N1C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C1
InChIInChI=1S/C29H41N3O6/c1-27(2,3)19-13-23(35)31(25(19)37)17-12-18(32-24(36)14-20(26(32)38)28(4,5)6)16-30(15-17)22(34)11-10-21(33)29(7,8)9/h13-14,17-18H,10-12,15-16H2,1-9H3/t17-,18+
InChIKeyYOBMWIFHGUVQNM-HDICACEKSA-N
XLogP3.03
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione (CID 163962149) is 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione is CC(C)(C)C(=O)CCC(=O)N1C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C[C@H](N2C(=O)C=C(C(C)(C)C)C2=O)C1.
What is the InChIKey of 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione?
The InChIKey is YOBMWIFHGUVQNM-HDICACEKSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-27(2,3)19-13-23(35)31(25(19)37)17-12-18(32-24(36)14-20(26(32)38)28(4,5)6)16-30(15-17)22(34)11-10-21(33)29(7,8)9/h13-14,17-18H,10-12,15-16H2,1-9H3/t17-,18+.
What are the key properties of 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione?
3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione has a molecular weight of 527.66 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 163962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).