N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

C31H52N4O6 — CID 126613929

IUPACN-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCC(C)(CNC(=O)CCN1C(=O)C=CC1=O)COCC(C)(C)CC(=O)NCC1CCC(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C31H52N4O6/c1-29(2,3)28(40)33-18-23-10-8-22(9-11-23)17-32-25(37)16-30(4,5)20-41-21-31(6,7)19-34-24(36)14-15-35-26(38)12-13-27(35)39/h12-13,22-23H,8-11,14-21H2,1-7H3,(H,32,37)(H,33,40)(H,34,36)
InChIKeyUJHDPFOHXNDEQC-UHFFFAOYSA-N
MW576.78 g/mol
LogP2.96
Rot. Bonds15

About N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (PubChem CID 126613929) has the molecular formula C31H52N4O6 and a molecular weight of 576.78 g/mol. Its IUPAC name is N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
PubChem CID126613929
Molecular FormulaC31H52N4O6
Molecular Weight576.78 g/mol
Exact Mass576.39
IUPAC NameN-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCC(C)(CNC(=O)CCN1C(=O)C=CC1=O)COCC(C)(C)CC(=O)NCC1CCC(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C31H52N4O6/c1-29(2,3)28(40)33-18-23-10-8-22(9-11-23)17-32-25(37)16-30(4,5)20-41-21-31(6,7)19-34-24(36)14-15-35-26(38)12-13-27(35)39/h12-13,22-23H,8-11,14-21H2,1-7H3,(H,32,37)(H,33,40)(H,34,36)
InChIKeyUJHDPFOHXNDEQC-UHFFFAOYSA-N
XLogP2.96
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The IUPAC name of N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (CID 126613929) is N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is CC(C)(CNC(=O)CCN1C(=O)C=CC1=O)COCC(C)(C)CC(=O)NCC1CCC(CNC(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The InChIKey is UJHDPFOHXNDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O6/c1-29(2,3)28(40)33-18-23-10-8-22(9-11-23)17-32-25(37)16-30(4,5)20-41-21-31(6,7)19-34-24(36)14-15-35-26(38)12-13-27(35)39/h12-13,22-23H,8-11,14-21H2,1-7H3,(H,32,37)(H,33,40)(H,34,36).
What are the key properties of N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide has a molecular weight of 576.78 g/mol, XLogP of 2.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,2-dimethylpropanoylamino)methyl]cyclohexyl]methyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is sourced from PubChem (CID 126613929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).