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'}

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Related Compounds

N-[1-[butyl(2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[2-[formyl(methyl)amino]-3-hydroxy-4-methylpentanoyl]amino]-N,4-dimethylhex-5-enamide
CID 166707190
2-[[butyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61185864
(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
CID 90193895
(2R)-4-methyl-2-(methylamino)-N-[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-[[(2R)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 174566953
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752256
methyl N-[1-[ethyl(propyl)amino]-1-oxopropan-2-yl]carbamate
CID 123892539
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
2-(dimethylamino)-4-methyl-N-propan-2-ylpentanamide
CID 170685859
4-methyl-N-[1-(methylamino)-1-oxopentan-2-yl]-2-[methyl-[3-methyl-2-[methyl-[4-methyl-2-[methyl(2-methylpropanoyl)amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 146233526
N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872
2-(butylamino)-N-ethyl-N-methylpropanamide
CID 103107906
N,N-diethyl-2-(2-methoxypropanoylamino)propanamide
CID 115588502

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).