Standard Compound Records

Database Entry: cq_09470

2D-Structure

3D-Structure

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Basic Information

Name:Proglumide
Synonyms:Proglumide;(+-)-4-Benzamido-N,N-dipropylglutaramic acid;242 DL;6620-60-6;BRN 4151696;Binoside;CR 242;EINECS 229-567-4;Gastrotopic;Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL-;KXM;Midelid;Milid;Milide;Nulsa;PROGLUMIDE;Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (+-)-;Proglumida [INN-Spanish];Proglumide [USAN:BAN:INN:JAN];Proglumidum [INN-Latin];Promide (parasympatholytic);Ulcutin;W 5219;Xyde;Xylamide;Xylamide (gastroprotective agent);4-benzamido-4-(dipropylcarbamoyl)butanoic acid;4-benzamido-4-[(dipropylamino)-oxo-methyl]butanoic acid
Molecular Weight:334.41004
Formula:C18H26N2O4
CAS:6620-60-6
Isomeric SMILES:CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1
Canonical SMILES:CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1
InChI:InChI=1/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:139 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.01 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13288
PubChem SID:165684
PubChem CID:4922
ChemIDplus:006620606
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1422547,8,9,101111.5N_AN_AN_A
2C1432548,11,12,132111.5N_AN_AN_A
3C3352036,37,355132.0N_AN_AN_A
4C3362135,38,466129.0N_AN_AN_A
5C3372135,39,576129.0N_AN_AN_A
6C3382236,41,688127.5N_AN_AN_A
7C3392237,41,798127.5N_AN_AN_A
8C2472842,44,20,213320.9N_AN_AN_A
9C2482843,45,22,234320.9N_AN_AN_A
10C2492946,50,24,25101027.2N_AN_AN_A
11C2462749,33,18,19111130.0N_AN_AN_A
12C2442647,32,14,15121249.3N_AN_AN_A
13C2452648,32,16,17131249.3N_AN_AN_A
14C4412438,39,341414134.0N_AN_AN_A
15C3503049,40,31,26151551.8N_AN_AN_A
16C4331846,30,271616177.5N_AN_AN_A
17C4341941,31,281717167.5N_AN_AN_A
18C4402350,32,291818169.0N_AN_AN_A
19N311650,34,21919N_AN_AN_AN_A
20N321744,45,402020N_AN_AN_AN_A
21O301533,12121N_AN_AN_AN_A
22O2712332221N_AN_AN_AN_A
23O2813342323N_AN_AN_AN_A
24O2914402424N_AN_AN_AN_A
25H8642N_AN_A0.96N_AN_AN_A
26H9642N_AN_A0.96N_AN_AN_A
27H10642N_AN_A0.96N_AN_AN_A
28H11643N_AN_A0.96N_AN_AN_A
29H12643N_AN_A0.96N_AN_AN_A
30H13643N_AN_A0.96N_AN_AN_A
31H20947N_AN_A1.59N_AN_AN_A
32H21947N_AN_A1.59N_AN_AN_A
33H22948N_AN_A1.59N_AN_AN_A
34H23948N_AN_A1.59N_AN_AN_A
35H241049N_AN_A2.1N_AN_AN_A
36H251049N_AN_A2.1N_AN_AN_A
37H18846N_AN_A2.23N_AN_AN_A
38H19846N_AN_A2.23N_AN_AN_A
39H14744N_AN_A3.2N_AN_AN_A
40H15744N_AN_A3.2N_AN_AN_A
41H16745N_AN_A3.2N_AN_AN_A
42H17745N_AN_A3.2N_AN_AN_A
43H261150N_AN_A4.53N_AN_AN_A
44H3335N_AN_A7.7N_AN_AN_A
45H4436N_AN_A7.54N_AN_AN_A
46H5437N_AN_A7.54N_AN_AN_A
47H6538N_AN_A7.86N_AN_AN_A
48H7539N_AN_A7.86N_AN_AN_A
49H2231N_AN_A8.88N_AN_AN_A
50H1130N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:334.189257333
C13N14 Mass data:352.249644414
C12N15 Mass data:336.18332712
C13N15 Mass data:354.2437142

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug