(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C19H33N3O6 — CID 67742382

IUPAC(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(O)C(N)=O
InChIInChI=1S/C19H33N3O6/c1-4-5-6-8-12(15(23)16(20)24)17(25)21-14(11(2)3)18(26)22-10-7-9-13(22)19(27)28/h11-15,23H,4-10H2,1-3H3,(H2,20,24)(H,21,25)(H,27,28)/t12?,13-,14-,15?/m0/s1
InChIKeyCMFXSULTXHPHDQ-GQKFXUNGSA-N
MW399.49 g/mol
LogP0.25
Rot. Bonds11

About (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67742382) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID67742382
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(O)C(N)=O
InChIInChI=1S/C19H33N3O6/c1-4-5-6-8-12(15(23)16(20)24)17(25)21-14(11(2)3)18(26)22-10-7-9-13(22)19(27)28/h11-15,23H,4-10H2,1-3H3,(H2,20,24)(H,21,25)(H,27,28)/t12?,13-,14-,15?/m0/s1
InChIKeyCMFXSULTXHPHDQ-GQKFXUNGSA-N
XLogP0.25
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941849
1-[1-[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18308938
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
1-[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18262358
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11627472

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 67742382) is (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CCCCCC(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(O)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CMFXSULTXHPHDQ-GQKFXUNGSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-4-5-6-8-12(15(23)16(20)24)17(25)21-14(11(2)3)18(26)22-10-7-9-13(22)19(27)28/h11-15,23H,4-10H2,1-3H3,(H2,20,24)(H,21,25)(H,27,28)/t12?,13-,14-,15?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).