(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C16H29N3O4 — CID 145458956

IUPAC(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H29N3O4/c1-5-10(4)13(18-14(20)12(17)9(2)3)15(21)19-8-6-7-11(19)16(22)23/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t10-,11+,12-,13-/m0/s1
InChIKeyJZWZACGUZVCQPS-RNJOBUHISA-N
MW327.43 g/mol
LogP0.58
Rot. Bonds7

About (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145458956) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145458956
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H29N3O4/c1-5-10(4)13(18-14(20)12(17)9(2)3)15(21)19-8-6-7-11(19)16(22)23/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t10-,11+,12-,13-/m0/s1
InChIKeyJZWZACGUZVCQPS-RNJOBUHISA-N
XLogP0.58
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941849
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18502396
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18492426
1-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18246700
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18295317
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18484941
1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702646
1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22706313
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 145458956) is (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JZWZACGUZVCQPS-RNJOBUHISA-N. The full InChI is InChI=1S/C16H29N3O4/c1-5-10(4)13(18-14(20)12(17)9(2)3)15(21)19-8-6-7-11(19)16(22)23/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t10-,11+,12-,13-/m0/s1.
What are the key properties of (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).