ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide

C23H45N3O5 — CID 170598079

IUPACethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide
SMILESC=O.CC.CCCC(NC)C(=O)NC(CC=O)CCCCNC(=O)C(C)CCC(C)=O
InChIInChI=1S/C20H37N3O4.C2H6.CH2O/c1-5-8-18(21-4)20(27)23-17(12-14-24)9-6-7-13-22-19(26)15(2)10-11-16(3)25;2*1-2/h14-15,17-18,21H,5-13H2,1-4H3,(H,22,26)(H,23,27);1-2H3;1H2
InChIKeyKZMRVYMYTQOJDU-UHFFFAOYSA-N
MW443.63 g/mol
LogP2.58
Rot. Bonds16

About ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide

ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide (PubChem CID 170598079) has the molecular formula C23H45N3O5 and a molecular weight of 443.63 g/mol. Its IUPAC name is ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide.

Molecular Properties

Compound Nameethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide
PubChem CID170598079
Molecular FormulaC23H45N3O5
Molecular Weight443.63 g/mol
Exact Mass443.34
IUPAC Nameethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide
SMILESC=O.CC.CCCC(NC)C(=O)NC(CC=O)CCCCNC(=O)C(C)CCC(C)=O
InChIInChI=1S/C20H37N3O4.C2H6.CH2O/c1-5-8-18(21-4)20(27)23-17(12-14-24)9-6-7-13-22-19(26)15(2)10-11-16(3)25;2*1-2/h14-15,17-18,21H,5-13H2,1-4H3,(H,22,26)(H,23,27);1-2H3;1H2
InChIKeyKZMRVYMYTQOJDU-UHFFFAOYSA-N
XLogP2.58
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 52.58
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'}

Analyze ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-[[2-[(2-methyl-5-oxohexanoyl)amino]-5-oxohexanoyl]amino]-6-oxohexyl]-5-oxohexanamide
CID 170391599
N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
CID 170597961
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
2-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 62659666
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
N-(4-azidobutyl)-2-methylpentanamide
CID 106386395
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
2-methyl-N-nonyldecanamide
CID 141429494
N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
CID 170391427
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide?
The IUPAC name of ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide (CID 170598079) is ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide.
What is the SMILES notation for ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide?
The canonical SMILES for ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide is C=O.CC.CCCC(NC)C(=O)NC(CC=O)CCCCNC(=O)C(C)CCC(C)=O.
What is the InChIKey of ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide?
The InChIKey is KZMRVYMYTQOJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4.C2H6.CH2O/c1-5-8-18(21-4)20(27)23-17(12-14-24)9-6-7-13-22-19(26)15(2)10-11-16(3)25;2*1-2/h14-15,17-18,21H,5-13H2,1-4H3,(H,22,26)(H,23,27);1-2H3;1H2.
What are the key properties of ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide?
ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide has a molecular weight of 443.63 g/mol, XLogP of 2.58, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide is sourced from PubChem (CID 170598079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).