N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide

C32H56N6O6 — CID 126613688

IUPACN-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide
SMILESCC(COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCCN1CCN(CCCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C32H56N6O6/c1-25(22-44-24-32(5,6)23-35-26(39)11-16-38-28(41)9-10-29(38)42)21-27(40)33-12-7-14-36-17-19-37(20-18-36)15-8-13-34-30(43)31(2,3)4/h9-10,25H,7-8,11-24H2,1-6H3,(H,33,40)(H,34,43)(H,35,39)
InChIKeyTZYRWXYUOCMSRB-UHFFFAOYSA-N
MW620.84 g/mol
LogP1.16
Rot. Bonds19

About N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide

N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide (PubChem CID 126613688) has the molecular formula C32H56N6O6 and a molecular weight of 620.84 g/mol. Its IUPAC name is N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide
PubChem CID126613688
Molecular FormulaC32H56N6O6
Molecular Weight620.84 g/mol
Exact Mass620.43
IUPAC NameN-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide
SMILESCC(COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCCN1CCN(CCCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C32H56N6O6/c1-25(22-44-24-32(5,6)23-35-26(39)11-16-38-28(41)9-10-29(38)42)21-27(40)33-12-7-14-36-17-19-37(20-18-36)15-8-13-34-30(43)31(2,3)4/h9-10,25H,7-8,11-24H2,1-6H3,(H,33,40)(H,34,43)(H,35,39)
InChIKeyTZYRWXYUOCMSRB-UHFFFAOYSA-N
XLogP1.16
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.84
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide?
The IUPAC name of N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide (CID 126613688) is N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide.
What is the SMILES notation for N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide?
The canonical SMILES for N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide is CC(COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCCN1CCN(CCCNC(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide?
The InChIKey is TZYRWXYUOCMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O6/c1-25(22-44-24-32(5,6)23-35-26(39)11-16-38-28(41)9-10-29(38)42)21-27(40)33-12-7-14-36-17-19-37(20-18-36)15-8-13-34-30(43)31(2,3)4/h9-10,25H,7-8,11-24H2,1-6H3,(H,33,40)(H,34,43)(H,35,39).
What are the key properties of N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide?
N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide has a molecular weight of 620.84 g/mol, XLogP of 1.16, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(2,2-dimethylpropanoylamino)propyl]piperazin-1-yl]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3-methylbutanamide is sourced from PubChem (CID 126613688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).