(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C25H27N3O3 — CID 51967295

IUPAC(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1
InChIInChI=1S/C25H27N3O3/c26-25(30)22-8-3-9-28(22)14-16-4-1-7-20(10-16)27-24(29)13-19-15-31-23-12-18-6-2-5-17(18)11-21(19)23/h1,4,7,10-12,15,22H,2-3,5-6,8-9,13-14H2,(H2,26,30)(H,27,29)/t22-/m0/s1
InChIKeyRELULBPQUNMJAU-QFIPXVFZSA-N
MW417.51 g/mol
LogP3.55
Rot. Bonds6

About (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 51967295) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID51967295
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1
InChIInChI=1S/C25H27N3O3/c26-25(30)22-8-3-9-28(22)14-16-4-1-7-20(10-16)27-24(29)13-19-15-31-23-12-18-6-2-5-17(18)11-21(19)23/h1,4,7,10-12,15,22H,2-3,5-6,8-9,13-14H2,(H2,26,30)(H,27,29)/t22-/m0/s1
InChIKeyRELULBPQUNMJAU-QFIPXVFZSA-N
XLogP3.55
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984867
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985756
1-[[3-(furan-2-ylmethylcarbamoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47075956
1-[[3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560167
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
1-[[3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984604
1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56540164
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 51967295) is (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1.
What is the InChIKey of (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RELULBPQUNMJAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O3/c26-25(30)22-8-3-9-28(22)14-16-4-1-7-20(10-16)27-24(29)13-19-15-31-23-12-18-6-2-5-17(18)11-21(19)23/h1,4,7,10-12,15,22H,2-3,5-6,8-9,13-14H2,(H2,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).