(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide

C20H32N6O3 — CID 122184250

IUPAC(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide
SMILESCC(C)c1ncc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C20H32N6O3/c1-12(2)18-23-11-13(24-18)10-15(25-19(28)14-6-3-4-8-22-14)20(29)26-9-5-7-16(26)17(21)27/h11-12,14-16,22H,3-10H2,1-2H3,(H2,21,27)(H,23,24)(H,25,28)/t14-,15+,16+/m1/s1
InChIKeyYQPFCFVQSVRXQH-PMPSAXMXSA-N
MW404.52 g/mol
LogP0.18
Rot. Bonds7

About (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide

(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide (PubChem CID 122184250) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide
PubChem CID122184250
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide
SMILESCC(C)c1ncc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C20H32N6O3/c1-12(2)18-23-11-13(24-18)10-15(25-19(28)14-6-3-4-8-22-14)20(29)26-9-5-7-16(26)17(21)27/h11-12,14-16,22H,3-10H2,1-2H3,(H2,21,27)(H,23,24)(H,25,28)/t14-,15+,16+/m1/s1
InChIKeyYQPFCFVQSVRXQH-PMPSAXMXSA-N
XLogP0.18
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide (CID 122184250) is (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide is CC(C)c1ncc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide?
The InChIKey is YQPFCFVQSVRXQH-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-12(2)18-23-11-13(24-18)10-15(25-19(28)14-6-3-4-8-22-14)20(29)26-9-5-7-16(26)17(21)27/h11-12,14-16,22H,3-10H2,1-2H3,(H2,21,27)(H,23,24)(H,25,28)/t14-,15+,16+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide?
(2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 122184250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).