3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C26H44N4O10 — CID 87795351

IUPAC3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)N(C)CC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C21H35N3O8.C5H9NO2/c1-11(2)8-13(22)19(28)32-21(30)15(9-12(3)4)24(5)10-16(18(26)27)31-20(29)14-6-7-17(25)23-14;7-5(8)4-2-1-3-6-4/h11-16H,6-10,22H2,1-5H3,(H,23,25)(H,26,27);4,6H,1-3H2,(H,7,8)/t13-,14-,15-,16?;4-/m00/s1
InChIKeyNGEXBJQLLNROLH-AKQUUMDLSA-N
MW572.66 g/mol
LogP-0.13
Rot. Bonds13

About 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 87795351) has the molecular formula C26H44N4O10 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID87795351
Molecular FormulaC26H44N4O10
Molecular Weight572.66 g/mol
Exact Mass572.31
IUPAC Name3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)N(C)CC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C21H35N3O8.C5H9NO2/c1-11(2)8-13(22)19(28)32-21(30)15(9-12(3)4)24(5)10-16(18(26)27)31-20(29)14-6-7-17(25)23-14;7-5(8)4-2-1-3-6-4/h11-16H,6-10,22H2,1-5H3,(H,23,25)(H,26,27);4,6H,1-3H2,(H,7,8)/t13-,14-,15-,16?;4-/m00/s1
InChIKeyNGEXBJQLLNROLH-AKQUUMDLSA-N
XLogP-0.13
TPSA214.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 87795351) is 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)C[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)N(C)CC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is NGEXBJQLLNROLH-AKQUUMDLSA-N. The full InChI is InChI=1S/C21H35N3O8.C5H9NO2/c1-11(2)8-13(22)19(28)32-21(30)15(9-12(3)4)24(5)10-16(18(26)27)31-20(29)14-6-7-17(25)23-14;7-5(8)4-2-1-3-6-4/h11-16H,6-10,22H2,1-5H3,(H,23,25)(H,26,27);4,6H,1-3H2,(H,7,8)/t13-,14-,15-,16?;4-/m00/s1.
What are the key properties of 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 572.66 g/mol, XLogP of -0.13, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87795351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).