3-methyl-2-(pentanoylamino)-N-tricosylpentanamide

C34H68N2O2 — CID 88904969

IUPAC3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(NC(=O)CCCC)C(C)CC
InChIInChI=1S/C34H68N2O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35-34(38)33(31(4)7-3)36-32(37)29-9-6-2/h31,33H,5-30H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyTYPUZOUSQHDINE-UHFFFAOYSA-N
MW536.93 g/mol
LogP10.04
Rot. Bonds29

About 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide

3-methyl-2-(pentanoylamino)-N-tricosylpentanamide (PubChem CID 88904969) has the molecular formula C34H68N2O2 and a molecular weight of 536.93 g/mol. Its IUPAC name is 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide.

Molecular Properties

Compound Name3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
PubChem CID88904969
Molecular FormulaC34H68N2O2
Molecular Weight536.93 g/mol
Exact Mass536.53
IUPAC Name3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(NC(=O)CCCC)C(C)CC
InChIInChI=1S/C34H68N2O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35-34(38)33(31(4)7-3)36-32(37)29-9-6-2/h31,33H,5-30H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyTYPUZOUSQHDINE-UHFFFAOYSA-N
XLogP10.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide?
The IUPAC name of 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide (CID 88904969) is 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide.
What is the SMILES notation for 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide?
The canonical SMILES for 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide is CCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(NC(=O)CCCC)C(C)CC.
What is the InChIKey of 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide?
The InChIKey is TYPUZOUSQHDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35-34(38)33(31(4)7-3)36-32(37)29-9-6-2/h31,33H,5-30H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide?
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide has a molecular weight of 536.93 g/mol, XLogP of 10.04, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pentanoylamino)-N-tricosylpentanamide is sourced from PubChem (CID 88904969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).