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24305-27-9 molecular structure
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(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

ChemBase ID: 798564
Molecular Formular: C16H22N6O4
Molecular Mass: 362.38368
Monoisotopic Mass: 362.17025321
SMILES and InChIs

SMILES:
N1[C@@H](CCC1=O)C(=O)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N)Cc1[nH]ccn1
Canonical SMILES:
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]ccn1
InChI:
InChI=1S/C16H22N6O4/c17-14(24)11-2-1-7-22(11)16(26)10(8-12-18-5-6-19-12)21-15(25)9-3-4-13(23)20-9/h5-6,9-11H,1-4,7-8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t9-,10-,11-/m0/s1
InChIKey:
BSAPSHRFTPLHGL-DCAQKATOSA-N

Cite this record

CBID:798564 http://www.chembase.cn/molecule-798564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
IUPAC Traditional name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Synonyms
(2s)-n-((2s)-1-((2s)-2-carbamoylpyrrolidin-1-yl)-3-(1h-imidazol-2-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide
CAS Number
24305-27-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11569 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11569 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.152017  H Acceptors
H Donor LogD (pH = 5.5) -3.7200937 
LogD (pH = 7.4) -2.9861147  Log P -2.9376104 
Molar Refractivity 89.0391 cm3 Polarizability 34.63006 Å3
Polar Surface Area 150.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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