(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide

C20H28N2O3 — CID 129432640

IUPAC(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H]1CC(C)(C)CCc2ccccc21
InChIInChI=1S/C20H28N2O3/c1-13(23)22-12-15(24)10-18(22)19(25)21-17-11-20(2,3)9-8-14-6-4-5-7-16(14)17/h4-7,15,17-18,24H,8-12H2,1-3H3,(H,21,25)/t15-,17-,18-/m1/s1
InChIKeyGAMSGOYFTQXSGX-KBAYOESNSA-N
MW344.46 g/mol
LogP2.19
Rot. Bonds2

About (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 129432640) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID129432640
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H]1CC(C)(C)CCc2ccccc21
InChIInChI=1S/C20H28N2O3/c1-13(23)22-12-15(24)10-18(22)19(25)21-17-11-20(2,3)9-8-14-6-4-5-7-16(14)17/h4-7,15,17-18,24H,8-12H2,1-3H3,(H,21,25)/t15-,17-,18-/m1/s1
InChIKeyGAMSGOYFTQXSGX-KBAYOESNSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
[1-[[1-cyclohexyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 134279497
(2S,4R)-1-acetyl-4-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 91982515
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70988087
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 154849412
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
CID 119051010
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 129432640) is (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H]1CC(C)(C)CCc2ccccc21.
What is the InChIKey of (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GAMSGOYFTQXSGX-KBAYOESNSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(23)22-12-15(24)10-18(22)19(25)21-17-11-20(2,3)9-8-14-6-4-5-7-16(14)17/h4-7,15,17-18,24H,8-12H2,1-3H3,(H,21,25)/t15-,17-,18-/m1/s1.
What are the key properties of (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 129432640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).