2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C30H51N5O9 — CID 22211447

IUPAC2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C30H51N5O9/c1-8-18(9-2)25(39)34-24(30(5,6)7)28(42)32-19(15-22(36)35-12-10-11-13-35)26(40)31-20(16-23(37)38)27(41)33-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)
InChIKeyWTGHFJVNRXPYFP-UHFFFAOYSA-N
MW625.76 g/mol
LogP1.03
Rot. Bonds17

About 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22211447) has the molecular formula C30H51N5O9 and a molecular weight of 625.76 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID22211447
Molecular FormulaC30H51N5O9
Molecular Weight625.76 g/mol
Exact Mass625.37
IUPAC Name2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C30H51N5O9/c1-8-18(9-2)25(39)34-24(30(5,6)7)28(42)32-19(15-22(36)35-12-10-11-13-35)26(40)31-20(16-23(37)38)27(41)33-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)
InChIKeyWTGHFJVNRXPYFP-UHFFFAOYSA-N
XLogP1.03
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid 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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 515367
2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22211455
3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid
CID 22211459
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-(2-ethylbutanoylamino)-3-hydroxybutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 56657886
2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211436
2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211424
2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211450
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
CID 515279
1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 502997
2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211402
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 502992
4-methyl-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]pentanoic acid
CID 61439871

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 22211447) is 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WTGHFJVNRXPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O9/c1-8-18(9-2)25(39)34-24(30(5,6)7)28(42)32-19(15-22(36)35-12-10-11-13-35)26(40)31-20(16-23(37)38)27(41)33-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44).
What are the key properties of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 625.76 g/mol, XLogP of 1.03, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).