(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid

C27H41N3O3 — CID 90268866

IUPAC(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC[C@H]1C[C@@H](N(CC(=O)N2CCC[C@H]2C(=O)O)c2ccccc2)CCN1C1CCCCC1
InChIInChI=1S/C27H41N3O3/c1-2-10-23-19-24(16-18-28(23)21-11-5-3-6-12-21)30(22-13-7-4-8-14-22)20-26(31)29-17-9-15-25(29)27(32)33/h4,7-8,13-14,21,23-25H,2-3,5-6,9-12,15-20H2,1H3,(H,32,33)/t23-,24-,25-/m0/s1
InChIKeyTTYXZMHDTNWTJL-SDHOMARFSA-N
MW455.64 g/mol
LogP4.53
Rot. Bonds8

About (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 90268866) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID90268866
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC[C@H]1C[C@@H](N(CC(=O)N2CCC[C@H]2C(=O)O)c2ccccc2)CCN1C1CCCCC1
InChIInChI=1S/C27H41N3O3/c1-2-10-23-19-24(16-18-28(23)21-11-5-3-6-12-21)30(22-13-7-4-8-14-22)20-26(31)29-17-9-15-25(29)27(32)33/h4,7-8,13-14,21,23-25H,2-3,5-6,9-12,15-20H2,1H3,(H,32,33)/t23-,24-,25-/m0/s1
InChIKeyTTYXZMHDTNWTJL-SDHOMARFSA-N
XLogP4.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 144657561
1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
CID 123509817
1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230
(2S)-1-[ethyl(phenyl)carbamoyl]piperidine-2-carboxylic acid
CID 59546398
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
(2S)-1-[2-[carboxymethyl(propyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 70464697
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258
1-[2-[ethylsulfonyl(methyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119355518
(2R)-1-[2-[ethylsulfonyl(methyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119370547
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
(2R)-1-[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371588
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
CID 64561727

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid (CID 90268866) is (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid is CCC[C@H]1C[C@@H](N(CC(=O)N2CCC[C@H]2C(=O)O)c2ccccc2)CCN1C1CCCCC1.
What is the InChIKey of (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TTYXZMHDTNWTJL-SDHOMARFSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-2-10-23-19-24(16-18-28(23)21-11-5-3-6-12-21)30(22-13-7-4-8-14-22)20-26(31)29-17-9-15-25(29)27(32)33/h4,7-8,13-14,21,23-25H,2-3,5-6,9-12,15-20H2,1H3,(H,32,33)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90268866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).