ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide

C21H41N3O4 — CID 171621342

IUPACethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide
SMILESCC.CNCCNC(=O)C(CCC(=O)C(C)C)NC(=O)CCCC(=O)C(C)C
InChIInChI=1S/C19H35N3O4.C2H6/c1-13(2)16(23)7-6-8-18(25)22-15(9-10-17(24)14(3)4)19(26)21-12-11-20-5;1-2/h13-15,20H,6-12H2,1-5H3,(H,21,26)(H,22,25);1-2H3
InChIKeyHSEPDFYOHVQVRV-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.23
Rot. Bonds14

About ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide

ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide (PubChem CID 171621342) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide.

Molecular Properties

Compound Nameethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide
PubChem CID171621342
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Nameethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide
SMILESCC.CNCCNC(=O)C(CCC(=O)C(C)C)NC(=O)CCCC(=O)C(C)C
InChIInChI=1S/C19H35N3O4.C2H6/c1-13(2)16(23)7-6-8-18(25)22-15(9-10-17(24)14(3)4)19(26)21-12-11-20-5;1-2/h13-15,20H,6-12H2,1-5H3,(H,21,26)(H,22,25);1-2H3
InChIKeyHSEPDFYOHVQVRV-UHFFFAOYSA-N
XLogP2.23
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Lauroyl-L-glutamic acid di-n-butylamide
CID 113401
Dibutyl ethylhexanoyl glutamide
CID 11417726
(2S,5S)-2,7-dimethyl-5-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-oxooctanamide
CID 44324987
(4R)-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]-3-oxoheptanamide
CID 44325057
(4S)-6-methyl-4-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-N-[(2R)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]-3-oxoheptanamide
CID 44325176
6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide
CID 44349715
N-(1-{2-[1-(2-Isobutyrylamino-1-methyl-2-oxo-ethylcarbamoyl)-ethylamino]-acetyl}-3-methyl-butyl)-3-methyl-2-(3-methyl-butyrylamino)-butyramide
CID 44349748
3-Methyl-2-(3-methyl-butyrylamino)-N-[3-methyl-1-(2-{1-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethylamino}-acetyl)-butyl]-butyramide
CID 44349779
(4S)-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxoheptanamide
CID 101589415
(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 118725165
(3S,4S)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 118725166
(3S,6S)-6-(3-aminopropyl)-13-(7-methylnonyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484985

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide?
The IUPAC name of ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide (CID 171621342) is ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide.
What is the SMILES notation for ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide?
The canonical SMILES for ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide is CC.CNCCNC(=O)C(CCC(=O)C(C)C)NC(=O)CCCC(=O)C(C)C.
What is the InChIKey of ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide?
The InChIKey is HSEPDFYOHVQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O4.C2H6/c1-13(2)16(23)7-6-8-18(25)22-15(9-10-17(24)14(3)4)19(26)21-12-11-20-5;1-2/h13-15,20H,6-12H2,1-5H3,(H,21,26)(H,22,25);1-2H3.
What are the key properties of ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide?
ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide has a molecular weight of 399.58 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide is sourced from PubChem (CID 171621342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).