N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide

C28H53N5O4 — CID 166707133

IUPACN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide
SMILESC=CC(C)CC(NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C)C(=O)NC(C)C(=O)N(CC)CCCC
InChIInChI=1S/C28H53N5O4/c1-12-15-16-33(14-3)27(36)21(7)29-25(34)23(18-20(6)13-2)30-26(35)24(17-19(4)5)32(11)28(37)22(8)31(9)10/h13,19-24H,2,12,14-18H2,1,3-11H3,(H,29,34)(H,30,35)
InChIKeyIIRFNJXMGCONMH-UHFFFAOYSA-N
MW523.76 g/mol
LogP2.66
Rot. Bonds17

About N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide

N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide (PubChem CID 166707133) has the molecular formula C28H53N5O4 and a molecular weight of 523.76 g/mol. Its IUPAC name is N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide.

Molecular Properties

Compound NameN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide
PubChem CID166707133
Molecular FormulaC28H53N5O4
Molecular Weight523.76 g/mol
Exact Mass523.41
IUPAC NameN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide
SMILESC=CC(C)CC(NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C)C(=O)NC(C)C(=O)N(CC)CCCC
InChIInChI=1S/C28H53N5O4/c1-12-15-16-33(14-3)27(36)21(7)29-25(34)23(18-20(6)13-2)30-26(35)24(17-19(4)5)32(11)28(37)22(8)31(9)10/h13,19-24H,2,12,14-18H2,1,3-11H3,(H,29,34)(H,30,35)
InChIKeyIIRFNJXMGCONMH-UHFFFAOYSA-N
XLogP2.66
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.76
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide 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 N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide?
The IUPAC name of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide (CID 166707133) is N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide.
What is the SMILES notation for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide?
The canonical SMILES for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide is C=CC(C)CC(NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C)C(=O)NC(C)C(=O)N(CC)CCCC.
What is the InChIKey of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide?
The InChIKey is IIRFNJXMGCONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O4/c1-12-15-16-33(14-3)27(36)21(7)29-25(34)23(18-20(6)13-2)30-26(35)24(17-19(4)5)32(11)28(37)22(8)31(9)10/h13,19-24H,2,12,14-18H2,1,3-11H3,(H,29,34)(H,30,35).
What are the key properties of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide?
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide has a molecular weight of 523.76 g/mol, XLogP of 2.66, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide is sourced from PubChem (CID 166707133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).