1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H28ClN3O4 — CID 167995084

IUPAC1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.Cl
InChIInChI=1S/C16H27N3O4.ClH/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23;/h10-13H,3-9,17H2,1-2H3,(H,22,23);1H
InChIKeyXRXZJOQURIUXLP-UHFFFAOYSA-N
MW361.87 g/mol
LogP0.85
Rot. Bonds5

About 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 167995084) has the molecular formula C16H28ClN3O4 and a molecular weight of 361.87 g/mol. Its IUPAC name is 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID167995084
Molecular FormulaC16H28ClN3O4
Molecular Weight361.87 g/mol
Exact Mass361.18
IUPAC Name1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.Cl
InChIInChI=1S/C16H27N3O4.ClH/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23;/h10-13H,3-9,17H2,1-2H3,(H,22,23);1H
InChIKeyXRXZJOQURIUXLP-UHFFFAOYSA-N
XLogP0.85
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129360484
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18296493
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22706313
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18297288
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 167995084) is 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.Cl.
What is the InChIKey of 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is XRXZJOQURIUXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4.ClH/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23;/h10-13H,3-9,17H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 167995084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).