6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide

C21H35N3O5 — CID 174273440

IUPAC6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)C(C)C)C(C)C
InChIInChI=1S/C21H35N3O5/c1-6-10-19(28)24(14-25)12-9-7-8-11-18(27)23-20(16(4)5)21(29)22-13-17(26)15(2)3/h6,10,14-16,20H,7-9,11-13H2,1-5H3,(H,22,29)(H,23,27)/b10-6-
InChIKeyVOPHIOWGAPOASO-POHAHGRESA-N
MW409.53 g/mol
LogP1.59
Rot. Bonds14

About 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide

6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 174273440) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
PubChem CID174273440
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)C(C)C)C(C)C
InChIInChI=1S/C21H35N3O5/c1-6-10-19(28)24(14-25)12-9-7-8-11-18(27)23-20(16(4)5)21(29)22-13-17(26)15(2)3/h6,10,14-16,20H,7-9,11-13H2,1-5H3,(H,22,29)(H,23,27)/b10-6-
InChIKeyVOPHIOWGAPOASO-POHAHGRESA-N
XLogP1.59
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[(Z)-but-2-enoyl]-formylamino]-N-propan-2-ylhexanamide
CID 156883011
ethane;5-methyl-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
CID 145216505
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 177233769
(Z)-N-formyl-N-pentylbut-2-enamide
CID 89091731
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
CID 129132634
6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
CID 144842603
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
(2S)-3-methyl-2-(methylamino)-N-(3-methyl-2-oxobutyl)butanamide
CID 169195729
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide (CID 174273440) is 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide is C/C=C\C(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)C(C)C)C(C)C.
What is the InChIKey of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is VOPHIOWGAPOASO-POHAHGRESA-N. The full InChI is InChI=1S/C21H35N3O5/c1-6-10-19(28)24(14-25)12-9-7-8-11-18(27)23-20(16(4)5)21(29)22-13-17(26)15(2)3/h6,10,14-16,20H,7-9,11-13H2,1-5H3,(H,22,29)(H,23,27)/b10-6-.
What are the key properties of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide?
6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 409.53 g/mol, XLogP of 1.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 174273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).