1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 97185382

IUPAC1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O
InChIInChI=1S/C20H26N2O4/c1-14(15-8-4-2-5-9-15)22-13-16(12-17(22)23)18(24)21-20(19(25)26)10-6-3-7-11-20/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,21,24)(H,25,26)/t14-,16+/m0/s1
InChIKeyISPSADXAEWNFEC-GOEBONIOSA-N
MW358.44 g/mol
LogP2.50
Rot. Bonds5

About 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 97185382) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID97185382
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O
InChIInChI=1S/C20H26N2O4/c1-14(15-8-4-2-5-9-15)22-13-16(12-17(22)23)18(24)21-20(19(25)26)10-6-3-7-11-20/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,21,24)(H,25,26)/t14-,16+/m0/s1
InChIKeyISPSADXAEWNFEC-GOEBONIOSA-N
XLogP2.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 97185382) is 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is C[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O.
What is the InChIKey of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ISPSADXAEWNFEC-GOEBONIOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(15-8-4-2-5-9-15)22-13-16(12-17(22)23)18(24)21-20(19(25)26)10-6-3-7-11-20/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,21,24)(H,25,26)/t14-,16+/m0/s1.
What are the key properties of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 97185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).