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

C22H31N3O4 — CID 11718306

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCOc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2c1
InChIInChI=1S/C22H31N3O4/c1-13(2)20(24-21(26)14(3)23)22(27)25-9-5-6-16(25)10-15-12-29-19-8-7-17(28-4)11-18(15)19/h7-8,11-14,16,20H,5-6,9-10,23H2,1-4H3,(H,24,26)/t14-,16-,20-/m0/s1
InChIKeyOCNBWTXFHOFGOB-UVFQYZLESA-N
MW401.51 g/mol
LogP2.46
Rot. Bonds7

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

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 11718306) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID11718306
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCOc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2c1
InChIInChI=1S/C22H31N3O4/c1-13(2)20(24-21(26)14(3)23)22(27)25-9-5-6-16(25)10-15-12-29-19-8-7-17(28-4)11-18(15)19/h7-8,11-14,16,20H,5-6,9-10,23H2,1-4H3,(H,24,26)/t14-,16-,20-/m0/s1
InChIKeyOCNBWTXFHOFGOB-UVFQYZLESA-N
XLogP2.46
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 11718306) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is COc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2c1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is OCNBWTXFHOFGOB-UVFQYZLESA-N. The full InChI is InChI=1S/C22H31N3O4/c1-13(2)20(24-21(26)14(3)23)22(27)25-9-5-6-16(25)10-15-12-29-19-8-7-17(28-4)11-18(15)19/h7-8,11-14,16,20H,5-6,9-10,23H2,1-4H3,(H,24,26)/t14-,16-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 401.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 11718306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).