6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide

C24H42N4O5S — CID 144842603

IUPAC6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCC(=O)NCCCCCC(=O)NCCCCCCNC(=O)CCSC
InChIInChI=1S/C24H42N4O5S/c1-3-11-24(33)28(20-29)18-13-22(31)26-17-10-6-7-12-21(30)25-15-8-4-5-9-16-27-23(32)14-19-34-2/h3,11,20H,4-10,12-19H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/b11-3-
InChIKeyGZBOOPYIAKOXDQ-JYOAFUTRSA-N
MW498.69 g/mol
LogP2.16
Rot. Bonds21

About 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide

6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide (PubChem CID 144842603) has the molecular formula C24H42N4O5S and a molecular weight of 498.69 g/mol. Its IUPAC name is 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide.

Molecular Properties

Compound Name6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
PubChem CID144842603
Molecular FormulaC24H42N4O5S
Molecular Weight498.69 g/mol
Exact Mass498.29
IUPAC Name6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCC(=O)NCCCCCC(=O)NCCCCCCNC(=O)CCSC
InChIInChI=1S/C24H42N4O5S/c1-3-11-24(33)28(20-29)18-13-22(31)26-17-10-6-7-12-21(30)25-15-8-4-5-9-16-27-23(32)14-19-34-2/h3,11,20H,4-10,12-19H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/b11-3-
InChIKeyGZBOOPYIAKOXDQ-JYOAFUTRSA-N
XLogP2.16
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide with MolForge

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Related Compounds

2-[2-[2-[2-[4-[[(Z)-but-2-enoyl]-formylamino]butanoylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 167261936
(E)-N-(5-methylsulfanylpentyl)but-2-enamide
CID 104920081
2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 126713849
(Z)-N-formyl-N-pentylbut-2-enamide
CID 89091731
N-hex-5-ynyl-3-methylsulfanylpropanamide
CID 103757804
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
3-methylsulfanyl-N-propylpropanamide
CID 60637635
6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
CID 174273440
4-hydroxy-N-(3-methylsulfanylpropyl)butanamide
CID 79191399
5-hydroxy-N-(2-methylsulfanylethyl)pentanamide
CID 79198659
3-methylsulfanyl-N-pent-4-ynylpropanamide
CID 103708752

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide?
The IUPAC name of 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide (CID 144842603) is 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide.
What is the SMILES notation for 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide?
The canonical SMILES for 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide is C/C=C\C(=O)N(C=O)CCC(=O)NCCCCCC(=O)NCCCCCCNC(=O)CCSC.
What is the InChIKey of 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide?
The InChIKey is GZBOOPYIAKOXDQ-JYOAFUTRSA-N. The full InChI is InChI=1S/C24H42N4O5S/c1-3-11-24(33)28(20-29)18-13-22(31)26-17-10-6-7-12-21(30)25-15-8-4-5-9-16-27-23(32)14-19-34-2/h3,11,20H,4-10,12-19H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/b11-3-.
What are the key properties of 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide?
6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide has a molecular weight of 498.69 g/mol, XLogP of 2.16, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide is sourced from PubChem (CID 144842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).