2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide

C22H33N3O3 — CID 10596394

IUPAC2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H33N3O3/c23-18(15-16-9-4-3-5-10-16)22(28)25-14-8-13-19(25)20(26)21(27)24-17-11-6-1-2-7-12-17/h3-5,9-10,17-20,26H,1-2,6-8,11-15,23H2,(H,24,27)/t18-,19-,20?/m0/s1
InChIKeyOXMJMXLZJPHWCL-NFBCFJMWSA-N
MW387.52 g/mol
LogP1.75
Rot. Bonds6

About 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide

2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide (PubChem CID 10596394) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
PubChem CID10596394
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H33N3O3/c23-18(15-16-9-4-3-5-10-16)22(28)25-14-8-13-19(25)20(26)21(27)24-17-11-6-1-2-7-12-17/h3-5,9-10,17-20,26H,1-2,6-8,11-15,23H2,(H,24,27)/t18-,19-,20?/m0/s1
InChIKeyOXMJMXLZJPHWCL-NFBCFJMWSA-N
XLogP1.75
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 10640260
[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 70208709
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 57017062
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide?
The IUPAC name of 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide (CID 10596394) is 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide.
What is the SMILES notation for 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide?
The canonical SMILES for 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide is N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide?
The InChIKey is OXMJMXLZJPHWCL-NFBCFJMWSA-N. The full InChI is InChI=1S/C22H33N3O3/c23-18(15-16-9-4-3-5-10-16)22(28)25-14-8-13-19(25)20(26)21(27)24-17-11-6-1-2-7-12-17/h3-5,9-10,17-20,26H,1-2,6-8,11-15,23H2,(H,24,27)/t18-,19-,20?/m0/s1.
What are the key properties of 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide?
2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide has a molecular weight of 387.52 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide is sourced from PubChem (CID 10596394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).