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

C25H44N4O6 — CID 166707190

IUPACN-[1-[butyl(2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[2-[formyl(methyl)amino]-3-hydroxy-4-methylpentanoyl]amino]-N,4-dimethylhex-5-enamide
SMILESC=CC(C)CC(NC(=O)C(C(O)C(C)C)N(C)C=O)C(=O)N(C)C(C)C(=O)N(CC=O)CCCC
InChIInChI=1S/C25H44N4O6/c1-9-11-12-29(13-14-30)24(34)19(6)28(8)25(35)20(15-18(5)10-2)26-23(33)21(27(7)16-31)22(32)17(3)4/h10,14,16-22,32H,2,9,11-13,15H2,1,3-8H3,(H,26,33)
InChIKeyISYGXQRCUIYCHM-UHFFFAOYSA-N
MW496.65 g/mol
LogP0.83
Rot. Bonds17

About 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

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 (PubChem CID 166707190) has the molecular formula C25H44N4O6 and a molecular weight of 496.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[butyl(2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[2-[formyl(methyl)amino]-3-hydroxy-4-methylpentanoyl]amino]-N,4-dimethylhex-5-enamide
PubChem CID166707190
Molecular FormulaC25H44N4O6
Molecular Weight496.65 g/mol
Exact Mass496.33
IUPAC NameN-[1-[butyl(2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[2-[formyl(methyl)amino]-3-hydroxy-4-methylpentanoyl]amino]-N,4-dimethylhex-5-enamide
SMILESC=CC(C)CC(NC(=O)C(C(O)C(C)C)N(C)C=O)C(=O)N(C)C(C)C(=O)N(CC=O)CCCC
InChIInChI=1S/C25H44N4O6/c1-9-11-12-29(13-14-30)24(34)19(6)28(8)25(35)20(15-18(5)10-2)26-23(33)21(27(7)16-31)22(32)17(3)4/h10,14,16-22,32H,2,9,11-13,15H2,1,3-8H3,(H,26,33)
InChIKeyISYGXQRCUIYCHM-UHFFFAOYSA-N
XLogP0.83
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-2-[[2-[2-(dimethylamino)propanoyl-methylamino]-4-methylpentanoyl]amino]-4-methylhex-5-enamide
CID 166707133
N,N-dibutyl-2-methylpentanamide
CID 2904869
(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide
CID 166795583
2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid
CID 143314678
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
2-(dibutylamino)-N,N-dimethylpropanamide
CID 162754139
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
CID 175553267
(2S)-2-amino-N,N-dibutyl-3-methylbutanamide
CID 28983163
N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-N,N,4-trimethylpentanamide
CID 62852895
N-butyl-N-(4-oxobutyl)prop-2-enamide
CID 90459536
(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
CID 122597924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)CC(NC(=O)C(C(O)C(C)C)N(C)C=O)C(=O)N(C)C(C)C(=O)N(CC=O)CCCC.
What is the InChIKey of 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?
The InChIKey is ISYGXQRCUIYCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O6/c1-9-11-12-29(13-14-30)24(34)19(6)28(8)25(35)20(15-18(5)10-2)26-23(33)21(27(7)16-31)22(32)17(3)4/h10,14,16-22,32H,2,9,11-13,15H2,1,3-8H3,(H,26,33).
What are the key properties of 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?
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 has a molecular weight of 496.65 g/mol, XLogP of 0.83, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166707190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).