prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C30H41N5O8 — CID 134353595

IUPACprop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)OC)no1
InChIInChI=1S/C30H41N5O8/c1-3-19-41-30(39)35-18-12-14-23(35)28-33-25(34-43-28)20-32-26(36)16-8-6-4-5-7-11-17-31-27(37)21-42-24-15-10-9-13-22(24)29(38)40-2/h3,9-10,13,15,23H,1,4-8,11-12,14,16-21H2,2H3,(H,31,37)(H,32,36)
InChIKeyHSMNEUBZEAKJIW-UHFFFAOYSA-N
MW599.69 g/mol
LogP3.86
Rot. Bonds18

About prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 134353595) has the molecular formula C30H41N5O8 and a molecular weight of 599.69 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID134353595
Molecular FormulaC30H41N5O8
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Nameprop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)OC)no1
InChIInChI=1S/C30H41N5O8/c1-3-19-41-30(39)35-18-12-14-23(35)28-33-25(34-43-28)20-32-26(36)16-8-6-4-5-7-11-17-31-27(37)21-42-24-15-10-9-13-22(24)29(38)40-2/h3,9-10,13,15,23H,1,4-8,11-12,14,16-21H2,2H3,(H,31,37)(H,32,36)
InChIKeyHSMNEUBZEAKJIW-UHFFFAOYSA-N
XLogP3.86
TPSA162.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 134353532
2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid
CID 142307310
2-[5-[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-propylacetamide
CID 126816204
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057959
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 53039498
(2R)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 95057957
methyl 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethoxy]benzoate
CID 21008986
(2-methoxyphenyl)-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53039319
(2S)-N-benzyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057942

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 134353595) is prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCCC1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)OC)no1.
What is the InChIKey of prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is HSMNEUBZEAKJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O8/c1-3-19-41-30(39)35-18-12-14-23(35)28-33-25(34-43-28)20-32-26(36)16-8-6-4-5-7-11-17-31-27(37)21-42-24-15-10-9-13-22(24)29(38)40-2/h3,9-10,13,15,23H,1,4-8,11-12,14,16-21H2,2H3,(H,31,37)(H,32,36).
What are the key properties of prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 3.86, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134353595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).