2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C20H32N4O9 — CID 18252294

IUPAC2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O9/c1-10(2)8-13(17(29)22-12(20(32)33)5-6-15(25)26)23-18(30)14-4-3-7-24(14)19(31)11(21)9-16(27)28/h10-14H,3-9,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyNCUZNYUJXMKEHZ-UHFFFAOYSA-N
MW472.50 g/mol
LogP-1.26
Rot. Bonds13

About 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18252294) has the molecular formula C20H32N4O9 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18252294
Molecular FormulaC20H32N4O9
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O9/c1-10(2)8-13(17(29)22-12(20(32)33)5-6-15(25)26)23-18(30)14-4-3-7-24(14)19(31)11(21)9-16(27)28/h10-14H,3-9,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyNCUZNYUJXMKEHZ-UHFFFAOYSA-N
XLogP-1.26
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252293
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175949823
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18258759
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18300245
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
CID 175891901
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18247986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18252294) is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is NCUZNYUJXMKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O9/c1-10(2)8-13(17(29)22-12(20(32)33)5-6-15(25)26)23-18(30)14-4-3-7-24(14)19(31)11(21)9-16(27)28/h10-14H,3-9,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 472.50 g/mol, XLogP of -1.26, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18252294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).