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

C30H53N5O6 — CID 126614155

IUPACN-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCN(CCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C30H53N5O6/c1-28(2,3)27(40)32-15-10-17-34(8)16-9-14-31-24(37)19-29(4,5)21-41-22-30(6,7)20-33-23(36)13-18-35-25(38)11-12-26(35)39/h11-12H,9-10,13-22H2,1-8H3,(H,31,37)(H,32,40)(H,33,36)
InChIKeyBTOFDVBOVWJTLN-UHFFFAOYSA-N
MW579.78 g/mol
LogP1.87
Rot. Bonds19

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

N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (PubChem CID 126614155) has the molecular formula C30H53N5O6 and a molecular weight of 579.78 g/mol. Its IUPAC name is N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
PubChem CID126614155
Molecular FormulaC30H53N5O6
Molecular Weight579.78 g/mol
Exact Mass579.40
IUPAC NameN-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCN(CCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C30H53N5O6/c1-28(2,3)27(40)32-15-10-17-34(8)16-9-14-31-24(37)19-29(4,5)21-41-22-30(6,7)20-33-23(36)13-18-35-25(38)11-12-26(35)39/h11-12H,9-10,13-22H2,1-8H3,(H,31,37)(H,32,40)(H,33,36)
InChIKeyBTOFDVBOVWJTLN-UHFFFAOYSA-N
XLogP1.87
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (CID 126614155) is N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is CN(CCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O)CCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The InChIKey is BTOFDVBOVWJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O6/c1-28(2,3)27(40)32-15-10-17-34(8)16-9-14-31-24(37)19-29(4,5)21-41-22-30(6,7)20-33-23(36)13-18-35-25(38)11-12-26(35)39/h11-12H,9-10,13-22H2,1-8H3,(H,31,37)(H,32,40)(H,33,36).
What are the key properties of N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide has a molecular weight of 579.78 g/mol, XLogP of 1.87, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,2-dimethylpropanoylamino)propyl-methylamino]propyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is sourced from PubChem (CID 126614155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).