3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide

C20H36N4O6 — CID 138552746

IUPAC3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(CC(N)=O)OC)OC)N(C)C(=O)NC=O
InChIInChI=1S/C20H36N4O6/c1-6-13(2)19(23(3)20(28)22-12-25)16(30-5)11-18(27)24-9-7-8-14(24)15(29-4)10-17(21)26/h12-16,19H,6-11H2,1-5H3,(H2,21,26)(H,22,25,28)
InChIKeyVAWJWRBUFJNUKX-UHFFFAOYSA-N
MW428.53 g/mol
LogP0.49
Rot. Bonds12

About 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide

3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide (PubChem CID 138552746) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide
PubChem CID138552746
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Name3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(CC(N)=O)OC)OC)N(C)C(=O)NC=O
InChIInChI=1S/C20H36N4O6/c1-6-13(2)19(23(3)20(28)22-12-25)16(30-5)11-18(27)24-9-7-8-14(24)15(29-4)10-17(21)26/h12-16,19H,6-11H2,1-5H3,(H2,21,26)(H,22,25,28)
InChIKeyVAWJWRBUFJNUKX-UHFFFAOYSA-N
XLogP0.49
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide?
The IUPAC name of 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide (CID 138552746) is 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide.
What is the SMILES notation for 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide?
The canonical SMILES for 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(N)=O)OC)OC)N(C)C(=O)NC=O.
What is the InChIKey of 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide?
The InChIKey is VAWJWRBUFJNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-6-13(2)19(23(3)20(28)22-12-25)16(30-5)11-18(27)24-9-7-8-14(24)15(29-4)10-17(21)26/h12-16,19H,6-11H2,1-5H3,(H2,21,26)(H,22,25,28).
What are the key properties of 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide?
3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide has a molecular weight of 428.53 g/mol, XLogP of 0.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 138552746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).