N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide

C25H44N4O3 — CID 123185684

IUPACN-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(C)(C)C)C(=O)Nc1ccc(OCCCCCN)c(C(=O)C(C)(C)N)c1
InChIInChI=1S/C25H44N4O3/c1-17(2)15-20(29-24(3,4)5)23(31)28-18-11-12-21(32-14-10-8-9-13-26)19(16-18)22(30)25(6,7)27/h11-12,16-17,20,29H,8-10,13-15,26-27H2,1-7H3,(H,28,31)
InChIKeyICOIFTGTVCBELB-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.86
Rot. Bonds13

About N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide

N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide (PubChem CID 123185684) has the molecular formula C25H44N4O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide
PubChem CID123185684
Molecular FormulaC25H44N4O3
Molecular Weight448.65 g/mol
Exact Mass448.34
IUPAC NameN-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(C)(C)C)C(=O)Nc1ccc(OCCCCCN)c(C(=O)C(C)(C)N)c1
InChIInChI=1S/C25H44N4O3/c1-17(2)15-20(29-24(3,4)5)23(31)28-18-11-12-21(32-14-10-8-9-13-26)19(16-18)22(30)25(6,7)27/h11-12,16-17,20,29H,8-10,13-15,26-27H2,1-7H3,(H,28,31)
InChIKeyICOIFTGTVCBELB-UHFFFAOYSA-N
XLogP3.86
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide?
The IUPAC name of N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide (CID 123185684) is N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide.
What is the SMILES notation for N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide?
The canonical SMILES for N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide is CC(C)CC(NC(C)(C)C)C(=O)Nc1ccc(OCCCCCN)c(C(=O)C(C)(C)N)c1.
What is the InChIKey of N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide?
The InChIKey is ICOIFTGTVCBELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-17(2)15-20(29-24(3,4)5)23(31)28-18-11-12-21(32-14-10-8-9-13-26)19(16-18)22(30)25(6,7)27/h11-12,16-17,20,29H,8-10,13-15,26-27H2,1-7H3,(H,28,31).
What are the key properties of N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide?
N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide has a molecular weight of 448.65 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-methylpropanoyl)-4-(5-aminopentoxy)phenyl]-2-(tert-butylamino)-4-methylpentanamide is sourced from PubChem (CID 123185684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).