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

C30H51N5O9 — CID 22211436

IUPAC2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]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)CC
InChIInChI=1S/C30H51N5O9/c1-7-18(6)25(34-26(39)19(8-2)9-3)29(42)32-20(15-23(36)35-12-10-11-13-35)27(40)31-21(16-24(37)38)28(41)33-22(30(43)44)14-17(4)5/h17-22,25H,7-16H2,1-6H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)
InChIKeyHWAHZNZLOVHWFM-UHFFFAOYSA-N
MW625.76 g/mol
LogP1.03
Rot. Bonds19

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

2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22211436) 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-methylpentanoyl]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-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID22211436
Molecular FormulaC30H51N5O9
Molecular Weight625.76 g/mol
Exact Mass625.37
IUPAC Name2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]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)CC
InChIInChI=1S/C30H51N5O9/c1-7-18(6)25(34-26(39)19(8-2)9-3)29(42)32-20(15-23(36)35-12-10-11-13-35)27(40)31-21(16-24(37)38)28(41)33-22(30(43)44)14-17(4)5/h17-22,25H,7-16H2,1-6H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)
InChIKeyHWAHZNZLOVHWFM-UHFFFAOYSA-N
XLogP1.03
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
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-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(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)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211447
(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
(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
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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18748762
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
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175639645
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18252679
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18266215

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]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-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 22211436) is 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]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-methylpentanoyl]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-methylpentanoyl]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)CC.
What is the InChIKey of 2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is HWAHZNZLOVHWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O9/c1-7-18(6)25(34-26(39)19(8-2)9-3)29(42)32-20(15-23(36)35-12-10-11-13-35)27(40)31-21(16-24(37)38)28(41)33-22(30(43)44)14-17(4)5/h17-22,25H,7-16H2,1-6H3,(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-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]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, 19 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-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22211436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).