4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide

C28H43N3O5 — CID 160754812

IUPAC4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
SMILESCN/C(C)=C\C(=O)Cc1ccc(CN(C)C(=O)COCCCC(=O)NCCCCC(C)C(C)=O)cc1
InChIInChI=1S/C28H43N3O5/c1-21(23(3)32)9-6-7-15-30-27(34)10-8-16-36-20-28(35)31(5)19-25-13-11-24(12-14-25)18-26(33)17-22(2)29-4/h11-14,17,21,29H,6-10,15-16,18-20H2,1-5H3,(H,30,34)/b22-17-
InChIKeyRXHFBYYRMKXKHS-XLNRJJMWSA-N
MW501.67 g/mol
LogP3.19
Rot. Bonds18

About 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide

4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide (PubChem CID 160754812) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide.

Molecular Properties

Compound Name4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
PubChem CID160754812
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Name4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
SMILESCN/C(C)=C\C(=O)Cc1ccc(CN(C)C(=O)COCCCC(=O)NCCCCC(C)C(C)=O)cc1
InChIInChI=1S/C28H43N3O5/c1-21(23(3)32)9-6-7-15-30-27(34)10-8-16-36-20-28(35)31(5)19-25-13-11-24(12-14-25)18-26(33)17-22(2)29-4/h11-14,17,21,29H,6-10,15-16,18-20H2,1-5H3,(H,30,34)/b22-17-
InChIKeyRXHFBYYRMKXKHS-XLNRJJMWSA-N
XLogP3.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
CID 147665309
2-[2-[2-[[2-[2-(5-methoxy-4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 160651898
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-(4-oxo-5-propoxypentoxy)ethoxy]acetamide
CID 158573658
N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
CID 59758240
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 157081898
2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
CID 58705342
N-(5-methyl-6-oxoheptyl)-2-[2-[N-methyl-3-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]-2-oxoethoxy]acetamide
CID 153099575
4-[2-[[4-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]phenyl]methylamino]-2-oxoethoxy]-N-propylbutanamide
CID 59745815
2-[2-[2-[[2-(2-ethoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(4S)-4-methyl-5-oxohexyl]acetamide
CID 89404001
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide?
The IUPAC name of 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide (CID 160754812) is 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide.
What is the SMILES notation for 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide?
The canonical SMILES for 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide is CN/C(C)=C\C(=O)Cc1ccc(CN(C)C(=O)COCCCC(=O)NCCCCC(C)C(C)=O)cc1.
What is the InChIKey of 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide?
The InChIKey is RXHFBYYRMKXKHS-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-21(23(3)32)9-6-7-15-30-27(34)10-8-16-36-20-28(35)31(5)19-25-13-11-24(12-14-25)18-26(33)17-22(2)29-4/h11-14,17,21,29H,6-10,15-16,18-20H2,1-5H3,(H,30,34)/b22-17-.
What are the key properties of 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide?
4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide has a molecular weight of 501.67 g/mol, XLogP of 3.19, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide is sourced from PubChem (CID 160754812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).