1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid

C22H36N2O8 — CID 70275307

IUPAC1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCC(CCC(CCOC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H36N2O8/c1-31-13-9-15(19(25)23-11-3-5-17(23)21(27)28)7-8-16(10-14-32-2)20(26)24-12-4-6-18(24)22(29)30/h15-18H,3-14H2,1-2H3,(H,27,28)(H,29,30)/t15?,16?,17-,18?/m1/s1
InChIKeyMIYMAOZLHBVKKO-QQQDYKAYSA-N
MW456.54 g/mol
LogP1.22
Rot. Bonds13

About 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid

1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70275307) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70275307
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCC(CCC(CCOC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H36N2O8/c1-31-13-9-15(19(25)23-11-3-5-17(23)21(27)28)7-8-16(10-14-32-2)20(26)24-12-4-6-18(24)22(29)30/h15-18H,3-14H2,1-2H3,(H,27,28)(H,29,30)/t15?,16?,17-,18?/m1/s1
InChIKeyMIYMAOZLHBVKKO-QQQDYKAYSA-N
XLogP1.22
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid (CID 70275307) is 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid is COCCC(CCC(CCOC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MIYMAOZLHBVKKO-QQQDYKAYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-31-13-9-15(19(25)23-11-3-5-17(23)21(27)28)7-8-16(10-14-32-2)20(26)24-12-4-6-18(24)22(29)30/h15-18H,3-14H2,1-2H3,(H,27,28)(H,29,30)/t15?,16?,17-,18?/m1/s1.
What are the key properties of 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid?
1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 1.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-carboxypyrrolidine-1-carbonyl]-7-methoxy-2-(2-methoxyethyl)heptanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70275307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).