(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C19H33N3O6 — CID 10272260

IUPAC(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H33N3O6/c1-4-5-6-8-13(11-15(23)21-28)17(24)20-16(12(2)3)18(25)22-10-7-9-14(22)19(26)27/h12-14,16,28H,4-11H2,1-3H3,(H,20,24)(H,21,23)(H,26,27)/t13-,14+,16+/m1/s1
InChIKeyMEGTVROTTPHGNP-YCPHGPKFSA-N
MW399.49 g/mol
LogP1.29
Rot. Bonds11

About (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10272260) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10272260
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H33N3O6/c1-4-5-6-8-13(11-15(23)21-28)17(24)20-16(12(2)3)18(25)22-10-7-9-14(22)19(26)27/h12-14,16,28H,4-11H2,1-3H3,(H,20,24)(H,21,23)(H,26,27)/t13-,14+,16+/m1/s1
InChIKeyMEGTVROTTPHGNP-YCPHGPKFSA-N
XLogP1.29
TPSA136.04 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 ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 10272260) is (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MEGTVROTTPHGNP-YCPHGPKFSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-4-5-6-8-13(11-15(23)21-28)17(24)20-16(12(2)3)18(25)22-10-7-9-14(22)19(26)27/h12-14,16,28H,4-11H2,1-3H3,(H,20,24)(H,21,23)(H,26,27)/t13-,14+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 1.29, 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-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10272260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).