2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C21H29N3O4 — CID 67148496

IUPAC2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C21H29N3O4/c1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26)
InChIKeyDHFBCEBKNWKQPO-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.16
Rot. Bonds6

About 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 67148496) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID67148496
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C21H29N3O4/c1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26)
InChIKeyDHFBCEBKNWKQPO-UHFFFAOYSA-N
XLogP2.16
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 67148496) is 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CC(N)C(=O)NC(C(=O)N1CCCC1Cc1coc2ccc(O)cc12)C(C)C.
What is the InChIKey of 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is DHFBCEBKNWKQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26).
What are the key properties of 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 67148496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).