1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide

C22H40N4O4 — CID 143352335

IUPAC1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCCC(C)C(NC(=O)NC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(C)=O
InChIInChI=1S/C22H40N4O4/c1-7-8-9-11-15(4)19(25-22(30)23-14(2)3)21(29)26-13-10-12-18(26)20(28)24-16(5)17(6)27/h14-16,18-19H,7-13H2,1-6H3,(H,24,28)(H2,23,25,30)
InChIKeyYCHTYRFFJKUBLI-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.36
Rot. Bonds11

About 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide

1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143352335) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide
PubChem CID143352335
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCCC(C)C(NC(=O)NC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(C)=O
InChIInChI=1S/C22H40N4O4/c1-7-8-9-11-15(4)19(25-22(30)23-14(2)3)21(29)26-13-10-12-18(26)20(28)24-16(5)17(6)27/h14-16,18-19H,7-13H2,1-6H3,(H,24,28)(H2,23,25,30)
InChIKeyYCHTYRFFJKUBLI-UHFFFAOYSA-N
XLogP2.36
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
CID 143354020
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102375699
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 46850017
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18748972
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 163895120
(2S)-1-[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71347488
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 10463511
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
CID 140529274

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide (CID 143352335) is 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide is CCCCCC(C)C(NC(=O)NC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(C)=O.
What is the InChIKey of 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YCHTYRFFJKUBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-7-8-9-11-15(4)19(25-22(30)23-14(2)3)21(29)26-13-10-12-18(26)20(28)24-16(5)17(6)27/h14-16,18-19H,7-13H2,1-6H3,(H,24,28)(H2,23,25,30).
What are the key properties of 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide?
1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).